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NCID-ZINC04830473

 MMsINC code: MMs02410713
Type: Neutral
Formula: C21H23N7O6
SMILES:   O=C1NC(=Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)
N
InChI:   InChI=1/C21H23N7O6/c1-28(9-8-12-10-23-17-16(24-12)19(32)27-21(22)26-17)13-4-2-11(3-5-13)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,10,14H,6-9H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,22,23,26,27,32)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.458 g/mol  logS: -2.21776  SlogP: -0.10713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637785  Sterimol/B1: 2.1232  Sterimol/B2: 3.30055  Sterimol/B3: 6.08981
  Sterimol/B4: 10.5689  Sterimol/L: 19.0748 
 
 Surface and Volume Properties
  Accessible surface: 757.22  Positive charged surface: 495.189  Negative charged surface: 262.032  Volume: 409.625
  Hydrophobic surface: 326.233  Hydrophilic surface: 430.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02410714
NCID-ZINC04830473