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NCID-ZINC01720645

 MMsINC code: MMs02345607
Type: Neutral
Formula: C21H23N3O
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCCN)c(c1c(cncc1)c3C)C
InChI:   InChI=1/C21H23N3O/c1-13-18-12-23-9-7-16(18)14(2)21-20(13)17-11-15(25-3)5-6-19(17)24(21)10-4-8-22/h5-7,9,11-12H,4,8,10,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.61311  SlogP: 4.58334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538169  Sterimol/B1: 2.31421  Sterimol/B2: 4.07942  Sterimol/B3: 6.36452
  Sterimol/B4: 7.23455  Sterimol/L: 15.8538 
 
 Surface and Volume Properties
  Accessible surface: 579.038  Positive charged surface: 406.793  Negative charged surface: 150.577  Volume: 335.625
  Hydrophobic surface: 485.501  Hydrophilic surface: 93.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02345608
NCID-ZINC01720645