MMsINC Database Search


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MMsINC code: MMs02132126

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1cc2c(cc(cc2)C(C(=O)Nc2ccccc2C)C)cc1

InChI:

InChI=1/C21H21NO2/c1-14-6-4-5-7-20(14)22-21(23)15(2)16-8-9-18-13-19(24-3)11-10-17(18)12-16/h4-13,15H,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.867 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.70684	SlogP: 4.89902	Reactive groups: 0

Topological Properties
Globularity: 0.0555516	Sterimol/B1: 3.69779	Sterimol/B2: 3.81341	Sterimol/B3: 4.40844
Sterimol/B4: 6.5838	Sterimol/L: 18.8153

Surface and Volume Properties
Accessible surface: 591.501	Positive charged surface: 368.71	Negative charged surface: 213.059	Volume: 326.25
Hydrophobic surface: 539.778	Hydrophilic surface: 51.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.