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CHEMDIV-ZINC06939701

 MMsINC code: MMs01065759
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(NCCN1CCCCC1C)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H29N5O/c1-18-8-10-20(11-9-18)28-23(27-14-5-6-15-27)21(17-25-28)22(29)24-12-16-26-13-4-3-7-19(26)2/h5-6,8-11,14-15,17,19H,3-4,7,12-13,16H2,1-2H3,(H,24,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.61044  SlogP: 3.57562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252834  Sterimol/B1: 3.0951  Sterimol/B2: 3.83444  Sterimol/B3: 3.85579
  Sterimol/B4: 6.5131  Sterimol/L: 20.9599 
 
 Surface and Volume Properties
  Accessible surface: 703.293  Positive charged surface: 479.582  Negative charged surface: 223.711  Volume: 397.375
  Hydrophobic surface: 615.423  Hydrophilic surface: 87.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01065760
CHEMDIV-ZINC06939701