MMsINC Database Search


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MMsINC code: MMs01168118

Type: Neutral
Formula: C₂₃H₂₃ClN₄O₂

SMILES:

Clc1ccc(OCC(=O)N2Cc3c(nc(nc3N(C)C)-c3ccccc3)CC2)cc1

InChI:

InChI=1/C23H23ClN4O2/c1-27(2)23-19-14-28(21(29)15-30-18-10-8-17(24)9-11-18)13-12-20(19)25-22(26-23)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.592 kcal/mol

Physical Properties
Molecular Weight: 422.916 g/mol	logS: -6.16801	SlogP: 4.09307	Reactive groups: 0

Topological Properties
Globularity: 0.0435256	Sterimol/B1: 2.57408	Sterimol/B2: 3.01122	Sterimol/B3: 4.54768
Sterimol/B4: 9.46288	Sterimol/L: 21.1297

Surface and Volume Properties
Accessible surface: 704.415	Positive charged surface: 436.409	Negative charged surface: 262.861	Volume: 400.25
Hydrophobic surface: 642.477	Hydrophilic surface: 61.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.