MMsINC Database Search


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MMsINC code: MMs02676640

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1C(C(NC1=O)Cc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NO2/c24-21-23-20(16-17-10-4-1-5-11-17)22(25-21,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.193 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.35394	SlogP: 4.59277	Reactive groups: 0

Topological Properties
Globularity: 0.285568	Sterimol/B1: 4.17404	Sterimol/B2: 4.21593	Sterimol/B3: 6.34661
Sterimol/B4: 7.23875	Sterimol/L: 14.3162

Surface and Volume Properties
Accessible surface: 564.475	Positive charged surface: 296.629	Negative charged surface: 267.846	Volume: 327.375
Hydrophobic surface: 493.467	Hydrophilic surface: 71.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.