MMsINC Database Search


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MMsINC code: MMs02256018

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

Nc1ccc(cc1)-c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H15N/c19-16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4668 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -5.95852	SlogP: 4.6028	Reactive groups: 0

Topological Properties
Globularity: 0.116767	Sterimol/B1: 2.47868	Sterimol/B2: 2.95233	Sterimol/B3: 3.69728
Sterimol/B4: 8.95355	Sterimol/L: 12.8359

Surface and Volume Properties
Accessible surface: 471.232	Positive charged surface: 276.471	Negative charged surface: 187.703	Volume: 258.125
Hydrophobic surface: 409.617	Hydrophilic surface: 61.615

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.