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CHEMDIV-ZINC06919940

 MMsINC code: MMs01062983
Type: Neutral
Formula: C20H32N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NCC(CN(CC)CC)C
InChI:   InChI=1/C20H32N4O2/c1-6-24(7-2)12-14(5)11-21-19(25)15-8-9-16-17(10-15)23-20(26)18(22-16)13(3)4/h8-10,13-14,18,22H,6-7,11-12H2,1-5H3,(H,21,25)(H,23,26)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -3.365  SlogP: 2.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503795  Sterimol/B1: 2.53329  Sterimol/B2: 3.43952  Sterimol/B3: 4.7491
  Sterimol/B4: 6.30877  Sterimol/L: 20.5509 
 
 Surface and Volume Properties
  Accessible surface: 652.289  Positive charged surface: 464.01  Negative charged surface: 188.278  Volume: 370.875
  Hydrophobic surface: 435.725  Hydrophilic surface: 216.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01062984
CHEMDIV-ZINC06919940