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PUBCHEM-ZINC04439483

 MMsINC code: MMs03121235
Type: Neutral
Formula: C27H25N3O
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(NCC3)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H25N3O/c1-30-16-23(20-9-5-6-10-25(20)30)26-27-21(13-14-28-26)22-15-19(11-12-24(22)29-27)31-17-18-7-3-2-4-8-18/h2-12,15-16,26,28-29H,13-14,17H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.517 g/mol  logS: -5.52216  SlogP: 6.19477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800025  Sterimol/B1: 2.17759  Sterimol/B2: 5.11032  Sterimol/B3: 6.27758
  Sterimol/B4: 7.07512  Sterimol/L: 19.9363 
 
 Surface and Volume Properties
  Accessible surface: 718.953  Positive charged surface: 455.201  Negative charged surface: 255.5  Volume: 408.125
  Hydrophobic surface: 669.614  Hydrophilic surface: 49.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03121236
PUBCHEM-ZINC04439483