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PUBCHEM-ZINC04185232

 MMsINC code: MMs03097004
Type: Neutral
Formula: C29H36N4O4
SMILES:   O1CCCC1CNC(=O)CN1CN(C2(CCN(CC2)C(=O)CCc2ccccc2)C1=O)c1ccccc1
InChI:   InChI=1/C29H36N4O4/c34-26(30-20-25-12-7-19-37-25)21-32-22-33(24-10-5-2-6-11-24)29(28(32)36)15-17-31(18-16-29)27(35)14-13-23-8-3-1-4-9-23/h1-6,8-11,25H,7,12-22H2,(H,30,34)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.631 g/mol  logS: -4.43105  SlogP: 2.58187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119299  Sterimol/B1: 3.08735  Sterimol/B2: 3.60987  Sterimol/B3: 6.91086
  Sterimol/B4: 10.3304  Sterimol/L: 20.458 
 
 Surface and Volume Properties
  Accessible surface: 839.086  Positive charged surface: 583.677  Negative charged surface: 255.409  Volume: 492.875
  Hydrophobic surface: 731.022  Hydrophilic surface: 108.064
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.