MMsINC Database Search


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MMsINC code: MMs01070210

Type: Neutral
Formula: C₂₄H₂₃ClN₄O

SMILES:

Clc1cc(ccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC)C

InChI:

InChI=1/C24H23ClN4O/c1-5-17-7-9-18(10-8-17)29-23-22(16(4)28-29)19(13-15(3)26-23)24(30)27-21-11-6-14(2)12-20(21)25/h6-13H,5H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.806 kcal/mol

Physical Properties
Molecular Weight: 418.928 g/mol	logS: -8.15851	SlogP: 5.81383	Reactive groups: 0

Topological Properties
Globularity: 0.0298571	Sterimol/B1: 2.79536	Sterimol/B2: 3.75851	Sterimol/B3: 5.23761
Sterimol/B4: 7.24023	Sterimol/L: 21.9113

Surface and Volume Properties
Accessible surface: 714.344	Positive charged surface: 402.962	Negative charged surface: 305.839	Volume: 402.125
Hydrophobic surface: 660.747	Hydrophilic surface: 53.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.