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PUBCHEM-ZINC05641980

 MMsINC code: MMs03332603
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1Nc2cc(ccc2C=C1CN(CCCO)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H29N3O3/c1-15-8-9-16-13-17(20(26)23-19(16)12-15)14-24(10-5-11-25)21(27)22-18-6-3-2-4-7-18/h8-9,12-13,18,25H,2-7,10-11,14H2,1H3,(H,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.07687  SlogP: 3.05722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776917  Sterimol/B1: 2.49367  Sterimol/B2: 4.44744  Sterimol/B3: 5.16227
  Sterimol/B4: 8.75498  Sterimol/L: 17.166 
 
 Surface and Volume Properties
  Accessible surface: 662.717  Positive charged surface: 477.812  Negative charged surface: 184.904  Volume: 369.625
  Hydrophobic surface: 526.621  Hydrophilic surface: 136.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.