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CHEMDIV-ZINC05182696

 MMsINC code: MMs00994254
Type: Neutral
Formula: C25H31N3O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(CN1CCN(CC1)CC)c(O)cc2
InChI:   InChI=1/C25H31N3O3/c1-5-27-10-12-28(13-11-27)15-19-21(29)8-9-22-24(19)23(18(4)31-22)25(30)26-20-7-6-16(2)14-17(20)3/h6-9,14,29H,5,10-13,15H2,1-4H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.63142  SlogP: 4.71986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215216  Sterimol/B1: 2.26341  Sterimol/B2: 4.57201  Sterimol/B3: 5.20701
  Sterimol/B4: 10.9087  Sterimol/L: 15.0892 
 
 Surface and Volume Properties
  Accessible surface: 696.518  Positive charged surface: 481.314  Negative charged surface: 210.963  Volume: 423
  Hydrophobic surface: 607.126  Hydrophilic surface: 89.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00994255
CHEMDIV-ZINC05182696