MMsINC Database Search


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MMsINC code: MMs00009278

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(Cc1ccccc1)C1=CC=CN(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H17NO2/c21-19-18(22-15-17-10-5-2-6-11-17)12-7-13-20(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4247 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.20656	SlogP: 4.176	Reactive groups: 0

Topological Properties
Globularity: 0.0723455	Sterimol/B1: 2.58136	Sterimol/B2: 2.90316	Sterimol/B3: 4.64312
Sterimol/B4: 7.2341	Sterimol/L: 16.3493

Surface and Volume Properties
Accessible surface: 558.251	Positive charged surface: 312.66	Negative charged surface: 245.591	Volume: 293.875
Hydrophobic surface: 511.459	Hydrophilic surface: 46.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.