MMsINC Database Search


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MMsINC code: MMs02596623

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCC(=O)Nc3ccc(cc3)C)cc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-3-8-19(9-4-15)25-22(27)14-29-20-10-5-17(6-11-20)23(28)26-21-12-7-18(24)13-16(21)2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.384 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.77036	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.00647888	Sterimol/B1: 2.54711	Sterimol/B2: 2.8649	Sterimol/B3: 4.61247
Sterimol/B4: 4.63377	Sterimol/L: 24.7668

Surface and Volume Properties
Accessible surface: 713.564	Positive charged surface: 380.122	Negative charged surface: 333.442	Volume: 382.625
Hydrophobic surface: 625.823	Hydrophilic surface: 87.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.