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CHEMDIV-ZINC03048400

 MMsINC code: MMs00908139
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(c2c1cccc2)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C24H31N3O2/c1-4-26(5-2)16-8-15-25-23(28)22-20-9-6-7-10-21(20)24(29)27(22)17-19-13-11-18(3)12-14-19/h6-7,9-14,22H,4-5,8,15-17H2,1-3H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.71589  SlogP: 3.90212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659192  Sterimol/B1: 2.14419  Sterimol/B2: 3.80739  Sterimol/B3: 4.54784
  Sterimol/B4: 10.5429  Sterimol/L: 18.9845 
 
 Surface and Volume Properties
  Accessible surface: 730.486  Positive charged surface: 484.764  Negative charged surface: 245.722  Volume: 410.5
  Hydrophobic surface: 617.977  Hydrophilic surface: 112.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00908140
CHEMDIV-ZINC03048400