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PUBCHEM-ZINC05720819

 MMsINC code: MMs03358488
Type: Ionized
Formula: C18H29N4O+
SMILES:   O=C(N1C(CCCC1C)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H28N4O/c1-15-6-5-7-16(2)22(15)18(23)14-20-10-12-21(13-11-20)17-8-3-4-9-19-17/h3-4,8-9,15-16H,5-7,10-14H2,1-2H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -1.8629  SlogP: 0.576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712395  Sterimol/B1: 2.13465  Sterimol/B2: 3.56064  Sterimol/B3: 4.27634
  Sterimol/B4: 6.74531  Sterimol/L: 18.1335 
 
 Surface and Volume Properties
  Accessible surface: 599.048  Positive charged surface: 475.731  Negative charged surface: 123.316  Volume: 336.625
  Hydrophobic surface: 506.225  Hydrophilic surface: 92.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03358487
PUBCHEM-ZINC05720819