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PUBCHEM-ZINC05162877

 MMsINC code: MMs03218415
Type: Neutral
Formula: C25H26N4
SMILES:   [nH]1c2c(CC3N(C2)CCN(C3)CCc2nc3c(cc2)cccc3)c2c1cccc2
InChI:   InChI=1/C25H26N4/c1-3-7-23-18(5-1)9-10-19(26-23)11-12-28-13-14-29-17-25-22(15-20(29)16-28)21-6-2-4-8-24(21)27-25/h1-10,20,27H,11-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.511 g/mol  logS: -4.50058  SlogP: 4.26744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410102  Sterimol/B1: 3.38725  Sterimol/B2: 3.43298  Sterimol/B3: 4.54862
  Sterimol/B4: 6.05237  Sterimol/L: 21.6753 
 
 Surface and Volume Properties
  Accessible surface: 678.615  Positive charged surface: 455.242  Negative charged surface: 213.639  Volume: 388.375
  Hydrophobic surface: 627.045  Hydrophilic surface: 51.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03218416
PUBCHEM-ZINC05162877