MMsINC Database Search


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MMsINC code: MMs00246222

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1ccccc1NC(=O)N(CCc1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H23ClN4O/c25-19-10-4-5-11-20(19)28-24(30)29(16-14-18-8-2-1-3-9-18)17-15-23-26-21-12-6-7-13-22(21)27-23/h1-13H,14-17H2,(H,26,27)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9177 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -5.96675	SlogP: 5.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0497652	Sterimol/B1: 2.42405	Sterimol/B2: 3.08892	Sterimol/B3: 4.12139
Sterimol/B4: 12.633	Sterimol/L: 17.6645

Surface and Volume Properties
Accessible surface: 722.852	Positive charged surface: 396.993	Negative charged surface: 325.859	Volume: 402.5
Hydrophobic surface: 661.714	Hydrophilic surface: 61.138

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.