MMsINC Database Search


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MMsINC code: MMs02701748

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19NO2/c1-16(24)20-15-23(21-11-5-4-10-19(20)21)13-14-25-22-12-6-8-17-7-2-3-9-18(17)22/h2-12,15H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5298 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.60366	SlogP: 5.3425	Reactive groups: 0

Topological Properties
Globularity: 0.101098	Sterimol/B1: 1.969	Sterimol/B2: 4.68822	Sterimol/B3: 4.81321
Sterimol/B4: 9.02467	Sterimol/L: 17.0579

Surface and Volume Properties
Accessible surface: 602.581	Positive charged surface: 331.223	Negative charged surface: 255.24	Volume: 332.625
Hydrophobic surface: 555.942	Hydrophilic surface: 46.639

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.