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PUBCHEM-ZINC03604196

 MMsINC code: MMs03019936
Type: Neutral
Formula: C21H31N3O
SMILES:   OC1(c2c(n(nc2C(C)(C)C)CC)-c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C21H31N3O/c1-7-24-18-15-11-8-9-12-16(15)21(25,13-10-14-23(5)6)17(18)19(22-24)20(2,3)4/h8-9,11-12,25H,7,10,13-14H2,1-6H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=113.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -3.55087  SlogP: 4.3365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883436  Sterimol/B1: 3.39661  Sterimol/B2: 3.80202  Sterimol/B3: 5.11545
  Sterimol/B4: 7.94322  Sterimol/L: 15.8955 
 
 Surface and Volume Properties
  Accessible surface: 617.091  Positive charged surface: 463.986  Negative charged surface: 153.105  Volume: 366.375
  Hydrophobic surface: 508.717  Hydrophilic surface: 108.374
 
 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


MMs03019937
PUBCHEM-ZINC03604196