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PUBCHEM-ZINC02838909

 MMsINC code: MMs02934775
Type: Neutral
Formula: C27H29N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CCCC)CC=C
InChI:   InChI=1/C27H29N3O3/c1-3-5-14-20-22-23(25(32)30(24(22)31)17-18-11-7-6-8-12-18)27(28-20)19-13-9-10-15-21(19)29(16-4-2)26(27)33/h4,6-13,15,20,22-23,28H,2-3,5,14,16-17H2,1H3/t20-,22-,23+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.547 g/mol  logS: -5.4584  SlogP: 3.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134715  Sterimol/B1: 2.08866  Sterimol/B2: 3.43042  Sterimol/B3: 4.74911
  Sterimol/B4: 10.815  Sterimol/L: 15.1701 
 
 Surface and Volume Properties
  Accessible surface: 686.962  Positive charged surface: 444.948  Negative charged surface: 242.014  Volume: 433.375
  Hydrophobic surface: 521.565  Hydrophilic surface: 165.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.