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COMGENEX-ZINC04157562

 MMsINC code: MMs01129724
Type: Neutral
Formula: C21H32N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(C(=O)CCCC)CCCCCCN)C
InChI:   InChI=1/C21H32N4O2/c1-3-4-13-19(26)25(15-10-6-5-9-14-22)16(2)20-23-18-12-8-7-11-17(18)21(27)24-20/h7-8,11-12,16H,3-6,9-10,13-15,22H2,1-2H3,(H,23,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.32325  SlogP: 3.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308905  Sterimol/B1: 2.38281  Sterimol/B2: 3.90625  Sterimol/B3: 7.19179
  Sterimol/B4: 11.99  Sterimol/L: 14.9452 
 
 Surface and Volume Properties
  Accessible surface: 700.683  Positive charged surface: 512.241  Negative charged surface: 188.442  Volume: 388.125
  Hydrophobic surface: 514.618  Hydrophilic surface: 186.065
 
 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


MMs01129725
COMGENEX-ZINC04157562