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NCID-ZINC01756823

 MMsINC code: MMs02365106
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1c2c(ccc1)c(N)ccc2
InChI:   InChI=1/C20H29N3O/c1-4-23(5-2)14-8-9-15(3)22-20(24)18-12-6-11-17-16(18)10-7-13-19(17)21/h6-7,10-13,15H,4-5,8-9,14,21H2,1-3H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.41283  SlogP: 3.6623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914475  Sterimol/B1: 3.58664  Sterimol/B2: 5.49429  Sterimol/B3: 5.62596
  Sterimol/B4: 6.21292  Sterimol/L: 17.8685 
 
 Surface and Volume Properties
  Accessible surface: 635.869  Positive charged surface: 434.1  Negative charged surface: 191.871  Volume: 352.375
  Hydrophobic surface: 495.557  Hydrophilic surface: 140.312
 
 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


MMs02365107
NCID-ZINC01756823