MMsINC Database Search


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MMsINC code: MMs02233680

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(Cc1ccccc1)C(=O)N1CC=CC1Cc1ccccc1

InChI:

InChI=1/C19H19NO2/c21-19(22-15-17-10-5-2-6-11-17)20-13-7-12-18(20)14-16-8-3-1-4-9-16/h1-12,18H,13-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7117 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -3.98587	SlogP: 4.07267	Reactive groups: 0

Topological Properties
Globularity: 0.0576106	Sterimol/B1: 3.19335	Sterimol/B2: 3.68992	Sterimol/B3: 3.87435
Sterimol/B4: 6.15005	Sterimol/L: 18.3558

Surface and Volume Properties
Accessible surface: 571.947	Positive charged surface: 351.16	Negative charged surface: 220.787	Volume: 301.5
Hydrophobic surface: 500.466	Hydrophilic surface: 71.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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.