MMsINC Database Search


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MMsINC code: MMs02243461

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

n1c(cccc1C)CCCCCC

InChI:

InChI=1/C12H19N/c1-3-4-5-6-9-12-10-7-8-11(2)13-12/h7-8,10H,3-6,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4313 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -3.01617	SlogP: 3.51279	Reactive groups: 0

Topological Properties
Globularity: 0.0461554	Sterimol/B1: 2.56319	Sterimol/B2: 3.5849	Sterimol/B3: 3.81202
Sterimol/B4: 5.07371	Sterimol/L: 14.7424

Surface and Volume Properties
Accessible surface: 449.229	Positive charged surface: 322.074	Negative charged surface: 127.155	Volume: 210.375
Hydrophobic surface: 421.808	Hydrophilic surface: 27.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.