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ENAMINE-ZINC03619155

 MMsINC code: MMs01525681
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C23H28N2O3/c1-15-11-16(2)13-25(12-15)21(26)14-28-23(27)22-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)22/h3,5,7,9,15-16H,4,6,8,10-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.66823  SlogP: 3.77484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746183  Sterimol/B1: 2.7206  Sterimol/B2: 4.12703  Sterimol/B3: 5.71889
  Sterimol/B4: 8.04163  Sterimol/L: 16.8329 
 
 Surface and Volume Properties
  Accessible surface: 659.76  Positive charged surface: 448.468  Negative charged surface: 206.464  Volume: 378.5
  Hydrophobic surface: 544.937  Hydrophilic surface: 114.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.