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CHEMBLOCK-ZINC03622915

 MMsINC code: MMs00538368
Type: Neutral
Formula: C18H27N3
SMILES:   [nH]1c2CCCCc2c2cc(ccc12)CNCCCN(C)C
InChI:   InChI=1/C18H27N3/c1-21(2)11-5-10-19-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)20-18/h8-9,12,19-20H,3-7,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.435 g/mol  logS: -2.60375  SlogP: 3.35434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389417  Sterimol/B1: 2.34402  Sterimol/B2: 2.80025  Sterimol/B3: 4.52369
  Sterimol/B4: 7.11876  Sterimol/L: 18.6589 
 
 Surface and Volume Properties
  Accessible surface: 590.247  Positive charged surface: 495.734  Negative charged surface: 89.9037  Volume: 312.75
  Hydrophobic surface: 536.778  Hydrophilic surface: 53.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00538369
CHEMBLOCK-ZINC03622915