MMsINC Database Search


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MMsINC code: MMs01167392

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC(C)c2ccccc2)-c2n(ccc2)C)cc1

InChI:

InChI=1/C23H21ClN4O/c1-16(17-7-4-3-5-8-17)25-23(29)22-15-20(21-9-6-14-27(21)2)26-28(22)19-12-10-18(24)11-13-19/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)=82.5989 kcal/mol

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

Topological Properties
Globularity: 0.0800699	Sterimol/B1: 2.0413	Sterimol/B2: 5.42276	Sterimol/B3: 7.55152
Sterimol/B4: 8.53676	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 692.886	Positive charged surface: 355.809	Negative charged surface: 337.077	Volume: 388.125
Hydrophobic surface: 605.59	Hydrophilic surface: 87.296

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.