OAKWOOD-ZINC04243954

MMsINC code: MMs02549187

• Type: Ionized
• Formula: C₉H₁₈N₃+
• SMILES: [NH2+](Cc1nccn1CCC)CC
• InChI: InChI=1/C9H17N3/c1-3-6-12-7-5-11-9(12)8-10-4-2/h5,7,10H,3-4,6,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-3.98496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.264 g/mol
• logS: -0.28723
• SlogP: 0.9092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615993
• Sterimol/B1: 2.22249
• Sterimol/B2: 2.57349
• Sterimol/B3: 3.05879
• Sterimol/B4: 7.43328
• Sterimol/L: 12.8853

Surface and Volume Properties

• Accessible surface: 418.301
• Positive charged surface: 340.888
• Negative charged surface: 77.4129
• Volume: 193.875
• Hydrophobic surface: 313.8
• Hydrophilic surface: 104.501

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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