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MMsINC code: MMs03419151

Type: Neutral
Formula: C₂₃H₂₃ClN₄O

SMILES:

Clc1ccc(NCC2=CC=3C(=NC2=O)N(NC=3C(C)(C)C)c2ccccc2)cc1

InChI:

InChI=1/C23H23ClN4O/c1-23(2,3)20-19-13-15(14-25-17-11-9-16(24)10-12-17)22(29)26-21(19)28(27-20)18-7-5-4-6-8-18/h4-13,25,27H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.374 kcal/mol

Physical Properties
Molecular Weight: 406.917 g/mol	logS: -5.99216	SlogP: 4.942	Reactive groups: 0

Topological Properties
Globularity: 0.0608814	Sterimol/B1: 2.94447	Sterimol/B2: 3.31679	Sterimol/B3: 4.10803
Sterimol/B4: 9.64097	Sterimol/L: 19.9819

Surface and Volume Properties
Accessible surface: 690.555	Positive charged surface: 366.152	Negative charged surface: 324.403	Volume: 388.75
Hydrophobic surface: 554.855	Hydrophilic surface: 135.7

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.