MMsINC Database Search


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MMsINC code: MMs01732236

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OC(C(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NO2/c23-20(22-16-17-10-4-1-5-11-17)21(24,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,24H,16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.988 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -4.86427	SlogP: 3.8168	Reactive groups: 0

Topological Properties
Globularity: 0.130868	Sterimol/B1: 3.52121	Sterimol/B2: 4.15768	Sterimol/B3: 4.63246
Sterimol/B4: 6.73034	Sterimol/L: 15.7161

Surface and Volume Properties
Accessible surface: 587.74	Positive charged surface: 330.314	Negative charged surface: 257.426	Volume: 320.875
Hydrophobic surface: 534.441	Hydrophilic surface: 53.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.