OAKWOOD-ZINC01849894

MMsINC code: MMs02543254

• Type: Neutral
• Formula: C₉H₂₂N+
• SMILES: [NH+](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1/C9H21N/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3/p+1

Potential Energy
Epot(MMFF94)=30.4028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.282 g/mol
• logS: -1.4273
• SlogP: 1.0965
• Reactive groups: 0

Topological Properties

• Globularity: 0.468172
• Sterimol/B1: 2.23089
• Sterimol/B2: 3.14525
• Sterimol/B3: 5.18521
• Sterimol/B4: 6.28632
• Sterimol/L: 9.40083

Surface and Volume Properties

• Accessible surface: 366.739
• Positive charged surface: 270.296
• Negative charged surface: 96.4435
• Volume: 188.75
• Hydrophobic surface: 267.299
• Hydrophilic surface: 99.44

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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