MMsINC Database Search


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MMsINC code: MMs02384215

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

OC(c1ccccc1)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C18H15NO/c20-18(15-8-3-1-4-9-15,16-10-5-2-6-11-16)17-12-7-13-19-14-17/h1-14,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.234 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -3.43356	SlogP: 3.6773	Reactive groups: 0

Topological Properties
Globularity: 0.377807	Sterimol/B1: 3.26113	Sterimol/B2: 4.15046	Sterimol/B3: 4.58947
Sterimol/B4: 7.33554	Sterimol/L: 11.4191

Surface and Volume Properties
Accessible surface: 481.544	Positive charged surface: 281.799	Negative charged surface: 199.746	Volume: 263.75
Hydrophobic surface: 444.588	Hydrophilic surface: 36.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.