MMsINC Database Search


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MMsINC code: MMs02255758

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

Nc1ccc(cc1)-c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0752 kcal/mol

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

Topological Properties
Globularity: 4.12392e-07	Sterimol/B1: 2.10111	Sterimol/B2: 2.10191	Sterimol/B3: 3.62789
Sterimol/B4: 3.62837	Sterimol/L: 17.1821

Surface and Volume Properties
Accessible surface: 491.957	Positive charged surface: 235.598	Negative charged surface: 234.216	Volume: 261.125
Hydrophobic surface: 431.95	Hydrophilic surface: 60.007

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.