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CHEMDIV-ZINC06738025

 MMsINC code: MMs01006310
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CCCCCC1
InChI:   InChI=1/C23H25N3O3/c1-28-13-10-24-17-14-18(26-11-6-2-3-7-12-26)21-20-19(17)22(27)15-8-4-5-9-16(15)23(20)29-25-21/h4-5,8-9,14,24H,2-3,6-7,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=210.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.52283  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687258  Sterimol/B1: 2.38101  Sterimol/B2: 3.41217  Sterimol/B3: 4.40619
  Sterimol/B4: 12.3298  Sterimol/L: 16.3408 
 
 Surface and Volume Properties
  Accessible surface: 653.69  Positive charged surface: 475.601  Negative charged surface: 172.713  Volume: 375.75
  Hydrophobic surface: 569.711  Hydrophilic surface: 83.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.