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PUBCHEM-ZINC06389290

MMsINC code: MMs03701767

Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1cc(ccc1)C(N1CCNCC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H23N3O/c1-25-17-6-4-5-16(15-17)21(24-13-11-22-12-14-24)19-9-10-23-20-8-3-2-7-18(19)20/h2-10,15,21-22H,11-14H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -3.57893  SlogP: 3.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219165  Sterimol/B1: 3.10711  Sterimol/B2: 3.55239  Sterimol/B3: 4.86529
  Sterimol/B4: 9.57455  Sterimol/L: 13.9809 
 
 Surface and Volume Properties
  Accessible surface: 575.055  Positive charged surface: 435.849  Negative charged surface: 135.97  Volume: 337
  Hydrophobic surface: 512.884  Hydrophilic surface: 62.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03701768
PUBCHEM-ZINC06389290