MMsINC Database Search


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MMsINC code: MMs00900239

Type: Neutral
Formula: C₂₃H₂₃ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H23ClN4/c1-3-4-12-25-22-21-19(17-8-6-5-7-9-17)14-28(23(21)27-15-26-22)18-11-10-16(2)20(24)13-18/h5-11,13-15H,3-4,12H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7738 kcal/mol

Physical Properties
Molecular Weight: 390.918 g/mol	logS: -8.00563	SlogP: 6.26132	Reactive groups: 0

Topological Properties
Globularity: 0.0355621	Sterimol/B1: 3.2016	Sterimol/B2: 3.94672	Sterimol/B3: 4.54215
Sterimol/B4: 7.38514	Sterimol/L: 19.4593

Surface and Volume Properties
Accessible surface: 677.969	Positive charged surface: 416.009	Negative charged surface: 256.825	Volume: 383.875
Hydrophobic surface: 585.364	Hydrophilic surface: 92.605

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.