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CHEMDIV-ZINC04792871

 MMsINC code: MMs00956636
Type: Neutral
Formula: C21H29N3O5
SMILES:   O(C)c1cc2c(NC(=O)N(CCCC(=O)NC3CCCCC3C)C2=O)cc1OC
InChI:   InChI=1/C21H29N3O5/c1-13-7-4-5-8-15(13)22-19(25)9-6-10-24-20(26)14-11-17(28-2)18(29-3)12-16(14)23-21(24)27/h11-13,15H,4-10H2,1-3H3,(H,22,25)(H,23,27)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -3.86184  SlogP: 3.1666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380398  Sterimol/B1: 2.6362  Sterimol/B2: 3.39043  Sterimol/B3: 4.15866
  Sterimol/B4: 7.99848  Sterimol/L: 20.2652 
 
 Surface and Volume Properties
  Accessible surface: 694.561  Positive charged surface: 530.367  Negative charged surface: 164.194  Volume: 384.5
  Hydrophobic surface: 538.354  Hydrophilic surface: 156.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.