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ENAMINE-ZINC03350780

 MMsINC code: MMs01389442
Type: Neutral
Formula: C21H25N3O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25N3O2/c25-21(13-16-14-22-18-8-3-2-7-17(16)18)23-15-19(20-9-6-12-26-20)24-10-4-1-5-11-24/h2-3,6-9,12,14,19,22H,1,4-5,10-11,13,15H2,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.05389  SlogP: 3.74227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077834  Sterimol/B1: 2.78435  Sterimol/B2: 4.26957  Sterimol/B3: 5.18216
  Sterimol/B4: 6.75714  Sterimol/L: 16.3466 
 
 Surface and Volume Properties
  Accessible surface: 640.352  Positive charged surface: 423.206  Negative charged surface: 213.529  Volume: 354.75
  Hydrophobic surface: 556.823  Hydrophilic surface: 83.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01389443
ENAMINE-ZINC03350780