APOLLO-ZINC02572162

MMsINC code: MMs00054722

• Type: Ionized
• Formula: C₉H₂₃N₃+2
• SMILES: [NH+](CCC[NH+]1CCNCC1)(C)C
• InChI: InChI=1/C9H21N3/c1-11(2)6-3-7-12-8-4-10-5-9-12/h10H,3-9H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=60.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.304 g/mol
• logS: 0.54491
• SlogP: -2.9909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0963255
• Sterimol/B1: 2.54984
• Sterimol/B2: 3.52042
• Sterimol/B3: 3.96503
• Sterimol/B4: 4.23599
• Sterimol/L: 13.3466

Surface and Volume Properties

• Accessible surface: 422.875
• Positive charged surface: 411.536
• Negative charged surface: 11.3395
• Volume: 206.875
• Hydrophobic surface: 313.32
• Hydrophilic surface: 109.555

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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