MMsINC Database Search


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MMsINC code: MMs00451992

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1cc2c(c3CCCCc3cc2)cc1

InChI:

InChI=1/C14H15N/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h5-9H,1-4,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6165 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -4.85988	SlogP: 3.30074	Reactive groups: 0

Topological Properties
Globularity: 0.0311752	Sterimol/B1: 2.4252	Sterimol/B2: 2.90535	Sterimol/B3: 2.99479
Sterimol/B4: 6.07946	Sterimol/L: 12.8849

Surface and Volume Properties
Accessible surface: 405.012	Positive charged surface: 269.023	Negative charged surface: 124.918	Volume: 209.625
Hydrophobic surface: 343.586	Hydrophilic surface: 61.426

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