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PUBCHEM-ZINC06391019

 MMsINC code: MMs03702738
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ncc(cc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-15-9-11-18(23-14-15)21(25-13-5-4-8-20(25)22(26)27)19-12-10-16-6-2-3-7-17(16)24-19/h2-3,6-7,9-12,14,20-21H,4-5,8,13H2,1H3,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.57093  SlogP: 4.06222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286492  Sterimol/B1: 2.49251  Sterimol/B2: 2.54823  Sterimol/B3: 6.7638
  Sterimol/B4: 9.67821  Sterimol/L: 14.32 
 
 Surface and Volume Properties
  Accessible surface: 605.06  Positive charged surface: 385.058  Negative charged surface: 214.633  Volume: 353.25
  Hydrophobic surface: 514.313  Hydrophilic surface: 90.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.