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CHEMDIV-ZINC04938631

 MMsINC code: MMs00971517
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NC1CCCC(C)C1C)cccc2)C
InChI:   InChI=1/C22H27N3O2/c1-13-8-7-10-17(14(13)2)23-21(26)19-12-16-20(24(19)3)15-9-5-6-11-18(15)25(4)22(16)27/h5-6,9,11-14,17H,7-8,10H2,1-4H3,(H,23,26)/t13-,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.82297  SlogP: 4.1958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437835  Sterimol/B1: 3.30105  Sterimol/B2: 3.93963  Sterimol/B3: 4.44356
  Sterimol/B4: 5.91034  Sterimol/L: 18.6029 
 
 Surface and Volume Properties
  Accessible surface: 627.226  Positive charged surface: 430.217  Negative charged surface: 197.009  Volume: 365.375
  Hydrophobic surface: 512.236  Hydrophilic surface: 114.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.