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MMsINC code: MMs01676173

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-16-7-9-18(22)10-8-16)23-20(26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.488 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -4.71788	SlogP: 2.8849	Reactive groups: 0

Topological Properties
Globularity: 0.137096	Sterimol/B1: 2.21217	Sterimol/B2: 2.86503	Sterimol/B3: 4.99398
Sterimol/B4: 9.41969	Sterimol/L: 17.5777

Surface and Volume Properties
Accessible surface: 628.173	Positive charged surface: 389.127	Negative charged surface: 239.046	Volume: 362.625
Hydrophobic surface: 587.712	Hydrophilic surface: 40.461

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

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Ions/Tautomers related molecules

MMs01676174
ENAMINE-ZINC06578486