MMsINC Database Search


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MMsINC code: MMs02838447

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1cc(ccc1)CCCc1ccccc1

InChI:

InChI=1/C14H15N/c1-2-6-13(7-3-1)8-4-9-14-10-5-11-15-12-14/h1-3,5-7,10-12H,4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7077 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -2.81981	SlogP: 3.25684	Reactive groups: 0

Topological Properties
Globularity: 0.103288	Sterimol/B1: 2.33019	Sterimol/B2: 3.57116	Sterimol/B3: 4.02952
Sterimol/B4: 4.60193	Sterimol/L: 14.1576

Surface and Volume Properties
Accessible surface: 446.247	Positive charged surface: 290.964	Negative charged surface: 155.283	Volume: 219.25
Hydrophobic surface: 430.241	Hydrophilic surface: 16.006

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.