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CHEMDIV-ZINC06877529

 MMsINC code: MMs01052949
Type: Neutral
Formula: C21H29N3O4
SMILES:   O=C1N(CC(=O)N2C1CCCC2)Cc1ccc(cc1)C(=O)NCCCOCC
InChI:   InChI=1/C21H29N3O4/c1-2-28-13-5-11-22-20(26)17-9-7-16(8-10-17)14-23-15-19(25)24-12-4-3-6-18(24)21(23)27/h7-10,18H,2-6,11-15H2,1H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -3.21234  SlogP: 1.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438694  Sterimol/B1: 2.77863  Sterimol/B2: 3.76751  Sterimol/B3: 4.91334
  Sterimol/B4: 6.72034  Sterimol/L: 23.0769 
 
 Surface and Volume Properties
  Accessible surface: 705.072  Positive charged surface: 516.702  Negative charged surface: 188.37  Volume: 380.375
  Hydrophobic surface: 555.228  Hydrophilic surface: 149.844
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.