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ENAMINE-ZINC00631275

 MMsINC code: MMs01234418
Type: Neutral
Formula: C25H26N4O
SMILES:   On1c2c(cccc2)c(C(N2CCN(CC2)C)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C25H26N4O/c1-27-15-17-28(18-16-27)25(21-12-7-8-14-26-21)23-20-11-5-6-13-22(20)29(30)24(23)19-9-3-2-4-10-19/h2-14,25,30H,15-18H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.26528  SlogP: 4.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239275  Sterimol/B1: 2.56938  Sterimol/B2: 3.24338  Sterimol/B3: 6.43821
  Sterimol/B4: 8.87398  Sterimol/L: 13.2945 
 
 Surface and Volume Properties
  Accessible surface: 623.854  Positive charged surface: 444.939  Negative charged surface: 176.112  Volume: 399.375
  Hydrophobic surface: 574.415  Hydrophilic surface: 49.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01234419
ENAMINE-ZINC00631275