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PUBCHEM-ZINC05985220

 MMsINC code: MMs03477604
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CCCN(C)C)c1cc2c(cc1OC)CCNC2c1ncc(cc1)CC
InChI:   InChI=1/C22H31N3O2/c1-5-16-7-8-19(24-15-16)22-18-14-21(27-12-6-11-25(2)3)20(26-4)13-17(18)9-10-23-22/h7-8,13-15,22-23H,5-6,9-12H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -2.84804  SlogP: 3.31364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11045  Sterimol/B1: 2.40205  Sterimol/B2: 2.99304  Sterimol/B3: 5.40341
  Sterimol/B4: 11.4036  Sterimol/L: 16.3251 
 
 Surface and Volume Properties
  Accessible surface: 680.215  Positive charged surface: 571.979  Negative charged surface: 108.236  Volume: 387.25
  Hydrophobic surface: 615.363  Hydrophilic surface: 64.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03477605
PUBCHEM-ZINC05985220