MMsINC Database Search


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MMsINC code: MMs00865871

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CCOCC2)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H21ClN4O/c1-16-7-8-18(13-20(16)24)28-14-19(17-5-3-2-4-6-17)21-22(25-15-26-23(21)28)27-9-11-29-12-10-27/h2-8,13-15H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.286 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.38386	SlogP: 4.88592	Reactive groups: 0

Topological Properties
Globularity: 0.0762652	Sterimol/B1: 3.48936	Sterimol/B2: 4.07456	Sterimol/B3: 5.64886
Sterimol/B4: 5.8645	Sterimol/L: 16.6581

Surface and Volume Properties
Accessible surface: 632.621	Positive charged surface: 403.353	Negative charged surface: 225.78	Volume: 385.125
Hydrophobic surface: 553.659	Hydrophilic surface: 78.962

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.