MMsINC Database Search


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MMsINC code: MMs02197895

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1ccc(NC(=O)NC2N(c3ccccc3)C(=O)N(C)C2(C)C)cc1

InChI:

InChI=1/C19H21ClN4O2/c1-19(2)16(22-17(25)21-14-11-9-13(20)10-12-14)24(18(26)23(19)3)15-7-5-4-6-8-15/h4-12,16H,1-3H3,(H2,21,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2438 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -4.47214	SlogP: 4.1382	Reactive groups: 0

Topological Properties
Globularity: 0.10255	Sterimol/B1: 2.27627	Sterimol/B2: 2.36462	Sterimol/B3: 5.30479
Sterimol/B4: 9.42314	Sterimol/L: 16.6729

Surface and Volume Properties
Accessible surface: 618.964	Positive charged surface: 346.392	Negative charged surface: 272.573	Volume: 344.875
Hydrophobic surface: 523.402	Hydrophilic surface: 95.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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.