SPECS-ZINC05046715

MMsINC code: MMs03943963

• Type: Ionized
• Formula: C₇H₁₅N₂+
• SMILES: [NH2+]1C2C(CCC1)CNC2
• InChI: InChI=1/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/p+1/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=26.7075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.211 g/mol
• logS: 0.12242
• SlogP: -1.0684
• Reactive groups: 0

Topological Properties

• Globularity: 0.178563
• Sterimol/B1: 2.72192
• Sterimol/B2: 3.08568
• Sterimol/B3: 3.2704
• Sterimol/B4: 4.38485
• Sterimol/L: 9.21074

Surface and Volume Properties

• Accessible surface: 316.302
• Positive charged surface: 292.82
• Negative charged surface: 23.4824
• Volume: 142.125
• Hydrophobic surface: 238.966
• Hydrophilic surface: 77.336

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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