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MMsINC code: MMs01690303

Type: Neutral
Formula: C₂₃H₂₃ClN₄O₂

SMILES:

Clc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)c(Oc2ccccc2)cc1

InChI:

InChI=1/C23H23ClN4O2/c24-18-9-10-21(30-19-6-2-1-3-7-19)20(16-18)26-23(29)17-27-12-14-28(15-13-27)22-8-4-5-11-25-22/h1-11,16H,12-15,17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.085 kcal/mol

Physical Properties
Molecular Weight: 422.916 g/mol	logS: -4.92557	SlogP: 4.288	Reactive groups: 0

Topological Properties
Globularity: 0.0603883	Sterimol/B1: 3.05692	Sterimol/B2: 3.12117	Sterimol/B3: 5.13726
Sterimol/B4: 7.75767	Sterimol/L: 21.602

Surface and Volume Properties
Accessible surface: 714.867	Positive charged surface: 456.719	Negative charged surface: 258.148	Volume: 395.75
Hydrophobic surface: 658.464	Hydrophilic surface: 56.403

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01690304
ENAMINE-ZINC06648889