MMsINC Database Search


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MMsINC code: MMs00865939

Type: Neutral
Formula: C₂₃H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCCC2)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H21ClN4/c1-16-9-10-18(13-20(16)24)28-14-19(17-7-3-2-4-8-17)21-22(25-15-26-23(21)28)27-11-5-6-12-27/h2-4,7-10,13-15H,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.332 kcal/mol

Physical Properties
Molecular Weight: 388.902 g/mol	logS: -7.64476	SlogP: 5.64952	Reactive groups: 0

Topological Properties
Globularity: 0.061163	Sterimol/B1: 3.59701	Sterimol/B2: 3.82889	Sterimol/B3: 5.65402
Sterimol/B4: 5.82244	Sterimol/L: 16.4246

Surface and Volume Properties
Accessible surface: 631.711	Positive charged surface: 395.644	Negative charged surface: 232.826	Volume: 374
Hydrophobic surface: 563.52	Hydrophilic surface: 68.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.