MMsINC Database Search


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MMsINC code: MMs00839111

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C22H19NO2/c1-2-15-8-7-9-16(14-15)23-22(24)21-17-10-3-5-12-19(17)25-20-13-6-4-11-18(20)21/h3-14,21H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.633 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -6.59689	SlogP: 5.12527	Reactive groups: 0

Topological Properties
Globularity: 0.106132	Sterimol/B1: 2.26267	Sterimol/B2: 5.0651	Sterimol/B3: 5.82579
Sterimol/B4: 6.98073	Sterimol/L: 15.4012

Surface and Volume Properties
Accessible surface: 599.246	Positive charged surface: 346.16	Negative charged surface: 253.086	Volume: 328.125
Hydrophobic surface: 556.423	Hydrophilic surface: 42.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.