MMsINC Database Search


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MMsINC code: MMs00049041

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C13H13N/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.536 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -4.00606	SlogP: 3.24422	Reactive groups: 0

Topological Properties
Globularity: 0.00515396	Sterimol/B1: 2.1025	Sterimol/B2: 2.51219	Sterimol/B3: 3.6276
Sterimol/B4: 3.62778	Sterimol/L: 13.8391

Surface and Volume Properties
Accessible surface: 412.451	Positive charged surface: 226.09	Negative charged surface: 175.74	Volume: 199
Hydrophobic surface: 350.215	Hydrophilic surface: 62.236

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.