MMsINC Database Search


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MMsINC code: MMs02488834

Type: Neutral
Formula: C₂₄H₁₉ClN₄O

SMILES:

Clc1ccc(N\N=C\2/c3c([nH]c4c3cccc4)CN(C/2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C24H19ClN4O/c25-17-10-12-18(13-11-17)27-28-22-15-29(24(30)16-6-2-1-3-7-16)14-21-23(22)19-8-4-5-9-20(19)26-21/h1-13,26-27H,14-15H2/b28-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.678 kcal/mol

Physical Properties
Molecular Weight: 414.896 g/mol	logS: -6.4397	SlogP: 5.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0784288	Sterimol/B1: 2.91893	Sterimol/B2: 3.60074	Sterimol/B3: 5.37408
Sterimol/B4: 9.59592	Sterimol/L: 18.4232

Surface and Volume Properties
Accessible surface: 678.451	Positive charged surface: 328.799	Negative charged surface: 343.944	Volume: 386.125
Hydrophobic surface: 586.959	Hydrophilic surface: 91.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.