MMsINC Database Search


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MMsINC code: MMs02098392

Type: Neutral
Formula: C₂₂H₁₉NO₂

SMILES:

O1CC(N(c2c1cccc2)C(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H19NO2/c1-16-11-13-18(14-12-16)22(24)23-19-9-5-6-10-21(19)25-15-20(23)17-7-3-2-4-8-17/h2-14,20H,15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.365 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -5.68992	SlogP: 4.87102	Reactive groups: 0

Topological Properties
Globularity: 0.125875	Sterimol/B1: 3.33411	Sterimol/B2: 4.48555	Sterimol/B3: 4.55212
Sterimol/B4: 6.70283	Sterimol/L: 15.2148

Surface and Volume Properties
Accessible surface: 555.885	Positive charged surface: 322.03	Negative charged surface: 233.855	Volume: 325.875
Hydrophobic surface: 523.801	Hydrophilic surface: 32.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.