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ENAMINE-ZINC04469354

 MMsINC code: MMs01539757
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCc2ccccc2)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C21H29N3O3/c1-15-10-12-21(13-11-15)19(26)24(20(27)23-21)14-18(25)22-16(2)8-9-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.55177  SlogP: 2.62457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606535  Sterimol/B1: 3.02488  Sterimol/B2: 3.37555  Sterimol/B3: 4.91775
  Sterimol/B4: 5.59881  Sterimol/L: 20.6968 
 
 Surface and Volume Properties
  Accessible surface: 669.029  Positive charged surface: 437.788  Negative charged surface: 231.241  Volume: 371.875
  Hydrophobic surface: 513.357  Hydrophilic surface: 155.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.