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NCID-ZINC03875055

 MMsINC code: MMs02381729
Type: Neutral
Formula: C30H36N4O4
SMILES:   O=C1c2c(ccc(NC(=O)CCN3CCCCC3)c2)C(=O)c2c1ccc(NC(=O)CCN1CCCCC
1)c2
InChI:   InChI=1/C30H36N4O4/c35-27(11-17-33-13-3-1-4-14-33)31-21-7-9-23-25(19-21)29(37)24-10-8-22(20-26(24)30(23)38)32-28(36)12-18-34-15-5-2-6-16-34/h7-10,19-20H,1-6,11-18H2,(H,31,35)(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.642 g/mol  logS: -5.3571  SlogP: 4.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192931  Sterimol/B1: 3.26644  Sterimol/B2: 3.46825  Sterimol/B3: 5.06349
  Sterimol/B4: 5.80434  Sterimol/L: 29.4162 
 
 Surface and Volume Properties
  Accessible surface: 872.165  Positive charged surface: 637.763  Negative charged surface: 234.403  Volume: 499.625
  Hydrophobic surface: 711.201  Hydrophilic surface: 160.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02381730
NCID-ZINC03875055