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CHEMDIV-ZINC06753005

 MMsINC code: MMs01016172
Type: Neutral
Formula: C24H27N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCC)C2=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H27N3O2/c1-4-5-14-27-23(17-12-10-16(11-13-17)15(2)3)20-21(25-26-22(20)24(27)29)18-8-6-7-9-19(18)28/h6-13,15,23,28H,4-5,14H2,1-3H3,(H,25,26)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=120.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -6.48607  SlogP: 5.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144743  Sterimol/B1: 3.81694  Sterimol/B2: 3.90819  Sterimol/B3: 5.01168
  Sterimol/B4: 7.80426  Sterimol/L: 16.069 
 
 Surface and Volume Properties
  Accessible surface: 642.234  Positive charged surface: 425.046  Negative charged surface: 217.189  Volume: 389.5
  Hydrophobic surface: 440.122  Hydrophilic surface: 202.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.