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NCID-ZINC01636914

 MMsINC code: MMs02280078
Type: Neutral
Formula: C21H27N3O
SMILES:   O(C)c1ccc(cc1)Cc1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C21H27N3O/c1-4-23(5-2)14-15-24-20-9-7-6-8-19(20)22-21(24)16-17-10-12-18(25-3)13-11-17/h6-13H,4-5,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.93603  SlogP: 4.24387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193245  Sterimol/B1: 2.11063  Sterimol/B2: 3.27799  Sterimol/B3: 4.67838
  Sterimol/B4: 10.85  Sterimol/L: 14.7857 
 
 Surface and Volume Properties
  Accessible surface: 604.471  Positive charged surface: 420.533  Negative charged surface: 183.938  Volume: 357.625
  Hydrophobic surface: 534.09  Hydrophilic surface: 70.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02280079
NCID-ZINC01636914