MMsINC Database Search


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MMsINC code: MMs03030132

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

n1c2c(ccc1CCCCC)cccc2

InChI:

InChI=1/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2458 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -4.03424	SlogP: 3.96747	Reactive groups: 0

Topological Properties
Globularity: 0.0350321	Sterimol/B1: 2.87173	Sterimol/B2: 3.57028	Sterimol/B3: 3.79172
Sterimol/B4: 5.04535	Sterimol/L: 15.2072

Surface and Volume Properties
Accessible surface: 456.613	Positive charged surface: 301.29	Negative charged surface: 149.909	Volume: 222.375
Hydrophobic surface: 421.845	Hydrophilic surface: 34.768

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.