MMsINC Database Search


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MMsINC code: MMs03581651

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC(C)c1ccccc1)-c1n(ccc1)C

InChI:

InChI=1/C23H21ClN4O/c1-16(17-9-4-3-5-10-17)25-23(29)22-15-19(21-13-8-14-27(21)2)26-28(22)20-12-7-6-11-18(20)24/h3-16H,1-2H3,(H,25,29)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6891 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.36845	SlogP: 5.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0849918	Sterimol/B1: 2.08893	Sterimol/B2: 6.32173	Sterimol/B3: 6.32254
Sterimol/B4: 8.55704	Sterimol/L: 15.4295

Surface and Volume Properties
Accessible surface: 682.567	Positive charged surface: 361.054	Negative charged surface: 321.513	Volume: 388
Hydrophobic surface: 604.423	Hydrophilic surface: 78.144

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

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Ions/Tautomers related molecules: no related molecules available.