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IBS-ZINC05267063

 MMsINC code: MMs01935631
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CCN(CC1)CCCNC=1n2nc(C)c(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H29N5O/c1-16-5-7-19(8-6-16)21-18(3)25-27-20(15-17(2)24-22(21)27)23-9-4-10-26-11-13-28-14-12-26/h5-8,15,23H,4,9-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -4.63713  SlogP: 3.38324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260166  Sterimol/B1: 3.39212  Sterimol/B2: 3.55225  Sterimol/B3: 5.43252
  Sterimol/B4: 5.91906  Sterimol/L: 21.9525 
 
 Surface and Volume Properties
  Accessible surface: 717.215  Positive charged surface: 528.748  Negative charged surface: 188.467  Volume: 390.25
  Hydrophobic surface: 659.649  Hydrophilic surface: 57.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01935632
IBS-ZINC05267063