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NCID-ZINC01703185

 MMsINC code: MMs02332326
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N(CC)CC)C1CCC(NC1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H29N3O/c1-3-23(4-2)20(24)16-10-12-17(21-14-16)11-9-15-13-22-19-8-6-5-7-18(15)19/h5-8,13,16-17,21-22H,3-4,9-12,14H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.70838  SlogP: 3.33707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515781  Sterimol/B1: 2.63734  Sterimol/B2: 4.17804  Sterimol/B3: 4.6523
  Sterimol/B4: 4.82871  Sterimol/L: 18.9423 
 
 Surface and Volume Properties
  Accessible surface: 619.546  Positive charged surface: 432.819  Negative charged surface: 182.258  Volume: 349.25
  Hydrophobic surface: 496.107  Hydrophilic surface: 123.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02332327
NCID-ZINC01703185