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PUBCHEM-ZINC05561605

 MMsINC code: MMs03307516
Type: Neutral
Formula: C19H29N3
SMILES:   n1c2c(ccc(c2)C)c(NC(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C19H29N3/c1-5-22(6-2)13-7-8-16(4)21-18-11-12-20-19-14-15(3)9-10-17(18)19/h9-12,14,16H,5-8,13H2,1-4H3,(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -3.52686  SlogP: 4.46562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14629  Sterimol/B1: 2.18579  Sterimol/B2: 3.20376  Sterimol/B3: 6.61106
  Sterimol/B4: 8.04279  Sterimol/L: 15.4229 
 
 Surface and Volume Properties
  Accessible surface: 622.226  Positive charged surface: 443.875  Negative charged surface: 172.433  Volume: 336.125
  Hydrophobic surface: 530.906  Hydrophilic surface: 91.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03307517
PUBCHEM-ZINC05561605