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NANOSIN-ZINC01883544

 MMsINC code: MMs02199752
Type: Neutral
Formula: C27H34N4O
SMILES:   O=C(NC12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C)N\N=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C27H34N4O/c1-19-4-8-23(9-5-19)26-13-21-12-22(14-26)16-27(15-21,18-26)29-25(32)30-28-17-20-6-10-24(11-7-20)31(2)3/h4-11,17,21-22H,12-16,18H2,1-3H3,(H2,29,30,32)/b28-17+/t21-,22+,26+,27-

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Potential Energy
Epot(MMFF94)=127.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -6.34144  SlogP: 4.98472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331125  Sterimol/B1: 2.00199  Sterimol/B2: 3.62288  Sterimol/B3: 3.62659
  Sterimol/B4: 11.6163  Sterimol/L: 18.5209 
 
 Surface and Volume Properties
  Accessible surface: 743.672  Positive charged surface: 544.653  Negative charged surface: 199.019  Volume: 439.875
  Hydrophobic surface: 660.217  Hydrophilic surface: 83.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.