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PUBCHEM-ZINC01848281

 MMsINC code: MMs02824808
Type: Neutral
Formula: C27H29N3O2
SMILES:   OC1(CCN(CC1)CCN1c2c(cccc2)C(=O)NC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29N3O2/c31-26-23-13-7-8-14-24(23)30(25(28-26)21-9-3-1-4-10-21)20-19-29-17-15-27(32,16-18-29)22-11-5-2-6-12-22/h1-14,25,32H,15-20H2,(H,28,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.27152  SlogP: 4.3258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111249  Sterimol/B1: 2.45753  Sterimol/B2: 3.81031  Sterimol/B3: 4.83612
  Sterimol/B4: 11.2766  Sterimol/L: 16.3727 
 
 Surface and Volume Properties
  Accessible surface: 700.5  Positive charged surface: 433.472  Negative charged surface: 267.028  Volume: 425
  Hydrophobic surface: 609.658  Hydrophilic surface: 90.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824809
PUBCHEM-ZINC01848281