MMsINC Database Search


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MMsINC code: MMs02901676

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1c2c(cccc2C)c(cc1C)C

InChI:

InChI=1/C12H13N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2798 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -2.9212	SlogP: 3.16006	Reactive groups: 0

Topological Properties
Globularity: 0.0346305	Sterimol/B1: 2.5126	Sterimol/B2: 2.51305	Sterimol/B3: 2.80041
Sterimol/B4: 6.65086	Sterimol/L: 10.2302

Surface and Volume Properties
Accessible surface: 389.138	Positive charged surface: 240.089	Negative charged surface: 143.739	Volume: 187.75
Hydrophobic surface: 378.26	Hydrophilic surface: 10.878

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.