MMsINC Database Search


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MMsINC code: MMs00245581

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1cc2c(nc1O)c(C)c(cc2)C)CCO

InChI:

InChI=1/C21H21ClN2O3/c1-13-3-4-16-11-17(20(26)23-19(16)14(13)2)12-24(9-10-25)21(27)15-5-7-18(22)8-6-15/h3-8,11,25H,9-10,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.022 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -4.89691	SlogP: 4.11174	Reactive groups: 0

Topological Properties
Globularity: 0.154796	Sterimol/B1: 3.19639	Sterimol/B2: 5.4483	Sterimol/B3: 6.07451
Sterimol/B4: 7.95518	Sterimol/L: 14.8472

Surface and Volume Properties
Accessible surface: 622.659	Positive charged surface: 361.176	Negative charged surface: 258.281	Volume: 357.25
Hydrophobic surface: 489.353	Hydrophilic surface: 133.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.