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PUBCHEM-ZINC03733594

MMsINC code: MMs03062401

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)=26.8914 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: 0.187786	Sterimol/B1: 2.07634	Sterimol/B2: 2.95648	Sterimol/B3: 3.65833
Sterimol/B4: 5.63181	Sterimol/L: 10.6912

Surface and Volume Properties
Accessible surface: 359.303	Positive charged surface: 287.178	Negative charged surface: 72.1247	Volume: 171.875
Hydrophobic surface: 282.435	Hydrophilic surface: 76.868

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

MMs03062402
PUBCHEM-ZINC03733594