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COMGENEX-ZINC04382831

 MMsINC code: MMs01136035
Type: Neutral
Formula: C20H30N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(C(=O)CCC)CCCCCCN)C
InChI:   InChI=1/C20H30N4O2/c1-3-10-18(25)24(14-9-5-4-8-13-21)15(2)19-22-17-12-7-6-11-16(17)20(26)23-19/h6-7,11-12,15H,3-5,8-10,13-14,21H2,1-2H3,(H,22,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -3.80803  SlogP: 2.9963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277201  Sterimol/B1: 2.21731  Sterimol/B2: 2.86462  Sterimol/B3: 7.4334
  Sterimol/B4: 10.6946  Sterimol/L: 15.4885 
 
 Surface and Volume Properties
  Accessible surface: 676.246  Positive charged surface: 491.582  Negative charged surface: 184.664  Volume: 371.625
  Hydrophobic surface: 491.097  Hydrophilic surface: 185.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01136036
COMGENEX-ZINC04382831