OAKWOOD-ZINC04243968

MMsINC code: MMs02549213

• Type: Ionized
• Formula: C₉H₁₈N₃+
• SMILES: [NH2+](Cc1nccn1CCCC)C
• InChI: InChI=1/C9H17N3/c1-3-4-6-12-7-5-11-9(12)8-10-2/h5,7,10H,3-4,6,8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-2.13655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.264 g/mol
• logS: -0.47524
• SlogP: 0.9092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0854337
• Sterimol/B1: 2.15345
• Sterimol/B2: 2.84701
• Sterimol/B3: 3.70774
• Sterimol/B4: 6.78977
• Sterimol/L: 12.5437

Surface and Volume Properties

• Accessible surface: 416.67
• Positive charged surface: 358.891
• Negative charged surface: 57.7791
• Volume: 192.875
• Hydrophobic surface: 307.37
• Hydrophilic surface: 109.3

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