MMsINC Database Search


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MMsINC code: MMs03369417

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

[nH]1c2cc(ccc2c2c1cc(cc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7251 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -4.4693	SlogP: 3.93794	Reactive groups: 0

Topological Properties
Globularity: 0.00973108	Sterimol/B1: 2.51213	Sterimol/B2: 2.51407	Sterimol/B3: 3.42473
Sterimol/B4: 4.52023	Sterimol/L: 13.8772

Surface and Volume Properties
Accessible surface: 423.253	Positive charged surface: 236.052	Negative charged surface: 176.344	Volume: 210.875
Hydrophobic surface: 400.047	Hydrophilic surface: 23.206

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.