MMsINC Database Search


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MMsINC code: MMs00900240

Type: Neutral
Formula: C₂₃H₂₃ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCC(C)C)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H23ClN4/c1-15(2)12-25-22-21-19(17-7-5-4-6-8-17)13-28(23(21)27-14-26-22)18-10-9-16(3)20(24)11-18/h4-11,13-15H,12H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.938 kcal/mol

Physical Properties
Molecular Weight: 390.918 g/mol	logS: -7.69218	SlogP: 6.11722	Reactive groups: 0

Topological Properties
Globularity: 0.0457107	Sterimol/B1: 3.18764	Sterimol/B2: 4.11851	Sterimol/B3: 5.38536
Sterimol/B4: 6.4719	Sterimol/L: 18.1894

Surface and Volume Properties
Accessible surface: 659.215	Positive charged surface: 394.863	Negative charged surface: 259.177	Volume: 384.375
Hydrophobic surface: 556.54	Hydrophilic surface: 102.675

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

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Ions/Tautomers related molecules: no related molecules available.