MMsINC Database Search


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MMsINC code: MMs00023248

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

[nH]1c2c(cc(cc2)CC)c2c1cccc2

InChI:

InChI=1/C14H13N/c1-2-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-9,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.034 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.5106	SlogP: 3.88347	Reactive groups: 0

Topological Properties
Globularity: 0.032443	Sterimol/B1: 2.06698	Sterimol/B2: 3.1674	Sterimol/B3: 3.43783
Sterimol/B4: 5.72114	Sterimol/L: 13.4102

Surface and Volume Properties
Accessible surface: 414.033	Positive charged surface: 236.824	Negative charged surface: 166.778	Volume: 206.875
Hydrophobic surface: 368.321	Hydrophilic surface: 45.712

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.