MMsINC Database Search


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MMsINC code: MMs01210967

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cc2N(C(C(=O)NC(C)c3ccccc3)C)C(=O)N(CC)C(=O)c2cc1

InChI:

InChI=1/C21H22ClN3O3/c1-4-24-20(27)17-11-10-16(22)12-18(17)25(21(24)28)14(3)19(26)23-13(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,23,26)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5763 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -5.38231	SlogP: 4.1035	Reactive groups: 0

Topological Properties
Globularity: 0.10613	Sterimol/B1: 2.5125	Sterimol/B2: 3.0212	Sterimol/B3: 5.57202
Sterimol/B4: 10.6748	Sterimol/L: 16.3392

Surface and Volume Properties
Accessible surface: 639.822	Positive charged surface: 346.672	Negative charged surface: 293.15	Volume: 368.25
Hydrophobic surface: 522.595	Hydrophilic surface: 117.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.