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PUBCHEM-ZINC00968638

 MMsINC code: MMs02746215
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C1NN=C(C(C1)C)c1ccc(N2CCN(CC2)C(=O)CCc2ccc(cc2)C)cc1
InChI:   InChI=1/C25H30N4O2/c1-18-3-5-20(6-4-18)7-12-24(31)29-15-13-28(14-16-29)22-10-8-21(9-11-22)25-19(2)17-23(30)26-27-25/h3-6,8-11,19H,7,12-17H2,1-2H3,(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.51154  SlogP: 3.13649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446173  Sterimol/B1: 2.46581  Sterimol/B2: 3.93448  Sterimol/B3: 4.39224
  Sterimol/B4: 8.03054  Sterimol/L: 23.087 
 
 Surface and Volume Properties
  Accessible surface: 735.231  Positive charged surface: 481.947  Negative charged surface: 253.284  Volume: 417.5
  Hydrophobic surface: 583.673  Hydrophilic surface: 151.558
 
 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: no related molecules available.