APOLLO-ZINC02572162

MMsINC code: MMs00054720

• Type: Neutral
• Formula: C₉H₂₁N₃
• SMILES: N1CCN(CC1)CCCN(C)C
• InChI: InChI=1/C9H21N3/c1-11(2)6-3-7-12-8-4-10-5-9-12/h10H,3-9H2,1-2H3

Potential Energy
Epot(MMFF94)=42.8994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.288 g/mol
• logS: 0.49613
• SlogP: -0.1567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0918738
• Sterimol/B1: 2.55309
• Sterimol/B2: 3.48599
• Sterimol/B3: 3.80919
• Sterimol/B4: 4.02309
• Sterimol/L: 13.2651

Surface and Volume Properties

• Accessible surface: 415.427
• Positive charged surface: 400.943
• Negative charged surface: 14.4845
• Volume: 198
• Hydrophobic surface: 379.365
• Hydrophilic surface: 36.062

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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