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SPECS-ZINC00701890

 MMsINC code: MMs03933844
Type: Neutral
Formula: C27H35N5O2
SMILES:   Oc1c(cc(cc1CN1CCN(CC1)C)C(=O)c1c2c([nH]c1)cccc2)CN1CCN(CC1)C
InChI:   InChI=1/C27H35N5O2/c1-29-7-11-31(12-8-29)18-21-15-20(27(34)24-17-28-25-6-4-3-5-23(24)25)16-22(26(21)33)19-32-13-9-30(2)10-14-32/h3-6,15-17,28,33H,7-14,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.61 g/mol  logS: -3.222  SlogP: 3.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125089  Sterimol/B1: 2.33127  Sterimol/B2: 3.16468  Sterimol/B3: 4.826
  Sterimol/B4: 14.5911  Sterimol/L: 17.8367 
 
 Surface and Volume Properties
  Accessible surface: 783.623  Positive charged surface: 622.723  Negative charged surface: 155.219  Volume: 461.5
  Hydrophobic surface: 672.012  Hydrophilic surface: 111.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03933845
SPECS-ZINC00701890