MMsINC Database Search


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MMsINC code: MMs02283073

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

Nc1cc2CCc3c(-c2cc1)cccc3

InChI:

InChI=1/C14H13N/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-4,7-9H,5-6,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1135 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.37794	SlogP: 3.03434	Reactive groups: 0

Topological Properties
Globularity: 0.025307	Sterimol/B1: 2.91948	Sterimol/B2: 2.98119	Sterimol/B3: 3.59521
Sterimol/B4: 4.91825	Sterimol/L: 12.9126

Surface and Volume Properties
Accessible surface: 401.929	Positive charged surface: 244.111	Negative charged surface: 148.942	Volume: 204.5
Hydrophobic surface: 339.394	Hydrophilic surface: 62.535

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.