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PUBCHEM-ZINC01842911

 MMsINC code: MMs02822345
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C1N(N(C(=O)C1(CCCC)CN1CCN(CC1)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N4O2/c1-3-4-15-25(20-27-18-16-26(2)17-19-27)23(30)28(21-11-7-5-8-12-21)29(24(25)31)22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -5.08071  SlogP: 3.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340893  Sterimol/B1: 3.16006  Sterimol/B2: 5.41637  Sterimol/B3: 5.59256
  Sterimol/B4: 8.14441  Sterimol/L: 16.0015 
 
 Surface and Volume Properties
  Accessible surface: 677.761  Positive charged surface: 484.713  Negative charged surface: 193.048  Volume: 428.375
  Hydrophobic surface: 613.131  Hydrophilic surface: 64.63
 
 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


MMs02822346
PUBCHEM-ZINC01842911