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PUBCHEM-ZINC06621093

 MMsINC code: MMs03824100
Type: Neutral
Formula: C24H35N3O3
SMILES:   O(CCn1ccnc1C1CCN(CC1)C(=O)Cc1cc(cc(c1)C)C)CCOCC
InChI:   InChI=1/C24H35N3O3/c1-4-29-13-14-30-12-11-27-10-7-25-24(27)22-5-8-26(9-6-22)23(28)18-21-16-19(2)15-20(3)17-21/h7,10,15-17,22H,4-6,8-9,11-14,18H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.562 g/mol  logS: -3.63318  SlogP: 3.76811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048448  Sterimol/B1: 2.30185  Sterimol/B2: 3.15498  Sterimol/B3: 4.71656
  Sterimol/B4: 12.1368  Sterimol/L: 19.6382 
 
 Surface and Volume Properties
  Accessible surface: 796.342  Positive charged surface: 619.134  Negative charged surface: 177.208  Volume: 434.75
  Hydrophobic surface: 714.147  Hydrophilic surface: 82.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.