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PUBCHEM-ZINC03044540

 MMsINC code: MMs02985336
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C27H26N4O/c1-19-6-5-7-22(16-19)31-15-14-30(18-20(31)2)27(32)24-17-26(21-10-12-28-13-11-21)29-25-9-4-3-8-23(24)25/h3-13,16-17,20H,14-15,18H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -5.82232  SlogP: 4.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117116  Sterimol/B1: 3.50216  Sterimol/B2: 4.40607  Sterimol/B3: 5.30977
  Sterimol/B4: 8.94433  Sterimol/L: 17.601 
 
 Surface and Volume Properties
  Accessible surface: 703.888  Positive charged surface: 460.662  Negative charged surface: 234.255  Volume: 421.375
  Hydrophobic surface: 617.492  Hydrophilic surface: 86.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.