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COMGENEX-ZINC04527329

 MMsINC code: MMs01145351
Type: Neutral
Formula: C23H31N5O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1)c1ccc(cc1)CC
InChI:   InChI=1/C23H31N5O/c1-4-18-6-8-19(9-7-18)23(29)28-11-10-21-20(16-28)22(25-17(3)24-21)27-14-12-26(5-2)13-15-27/h6-9H,4-5,10-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -4.02661  SlogP: 2.95416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194661  Sterimol/B1: 2.5746  Sterimol/B2: 3.83199  Sterimol/B3: 5.57913
  Sterimol/B4: 9.64089  Sterimol/L: 13.4505 
 
 Surface and Volume Properties
  Accessible surface: 668.24  Positive charged surface: 494.95  Negative charged surface: 173.29  Volume: 400.875
  Hydrophobic surface: 559.099  Hydrophilic surface: 109.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01145352
COMGENEX-ZINC04527329