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CHEMDIV-ZINC06746383

 MMsINC code: MMs01009312
Type: Neutral
Formula: C25H31N5O
SMILES:   O=C(NCCN1CCN(CC1)c1cccc(C)c1C)c1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C25H31N5O/c1-19-8-7-11-23(21(19)3)29-16-14-28(15-17-29)13-12-26-25(31)24-18-20(2)27-30(24)22-9-5-4-6-10-22/h4-11,18H,12-17H2,1-3H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.557 g/mol  logS: -4.5541  SlogP: 3.34956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399363  Sterimol/B1: 2.64145  Sterimol/B2: 5.06615  Sterimol/B3: 6.0577
  Sterimol/B4: 6.34198  Sterimol/L: 20.6114 
 
 Surface and Volume Properties
  Accessible surface: 757.204  Positive charged surface: 507.068  Negative charged surface: 250.136  Volume: 429.25
  Hydrophobic surface: 700.041  Hydrophilic surface: 57.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01009313
CHEMDIV-ZINC06746383