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CHEMDIV-ZINC06894808

 MMsINC code: MMs01056708
Type: Neutral
Formula: C24H27N3O2
SMILES:   O=C1N(c2c(cccc2)C12N1C(CC2C(=O)Nc2c(cccc2C)C)CCC1)C
InChI:   InChI=1/C24H27N3O2/c1-15-8-6-9-16(2)21(15)25-22(28)19-14-17-10-7-13-27(17)24(19)18-11-4-5-12-20(18)26(3)23(24)29/h4-6,8-9,11-12,17,19H,7,10,13-14H2,1-3H3,(H,25,28)/t17-,19-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -4.47811  SlogP: 3.90964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251987  Sterimol/B1: 2.3002  Sterimol/B2: 3.07829  Sterimol/B3: 5.75149
  Sterimol/B4: 9.46309  Sterimol/L: 14.3159 
 
 Surface and Volume Properties
  Accessible surface: 588.424  Positive charged surface: 421.533  Negative charged surface: 166.891  Volume: 381.125
  Hydrophobic surface: 540.862  Hydrophilic surface: 47.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01056709
CHEMDIV-ZINC06894808