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PUBCHEM-ZINC03733596

MMsINC code: MMs03062405

Type: Neutral
Formula: C₉H₁₉N

SMILES:

N1CCC(C)C1CC(C)C

InChI:

InChI=1/C9H19N/c1-7(2)6-9-8(3)4-5-10-9/h7-10H,4-6H2,1-3H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7933 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.258 g/mol	logS: -1.67105	SlogP: 2.0305	Reactive groups: 0

Topological Properties
Globularity: 0.194091	Sterimol/B1: 2.13886	Sterimol/B2: 3.0526	Sterimol/B3: 3.53717
Sterimol/B4: 5.90494	Sterimol/L: 10.7453

Surface and Volume Properties
Accessible surface: 363.574	Positive charged surface: 286.42	Negative charged surface: 77.1547	Volume: 174.25
Hydrophobic surface: 283.788	Hydrophilic surface: 79.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs03062406
PUBCHEM-ZINC03733596