MMsINC Database Search


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MMsINC code: MMs02292284

Type: Neutral
Formula: C₂₂H₂₁ClN₄O

SMILES:

Clc1cc2nccc(NCCCNc3cc(OC)cc4c3nccc4)c2cc1

InChI:

InChI=1/C22H21ClN4O/c1-28-17-12-15-4-2-8-27-22(15)21(14-17)25-10-3-9-24-19-7-11-26-20-13-16(23)5-6-18(19)20/h2,4-8,11-14,25H,3,9-10H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.21 kcal/mol

Physical Properties
Molecular Weight: 392.89 g/mol	logS: -4.93566	SlogP: 5.3591	Reactive groups: 0

Topological Properties
Globularity: 0.00475842	Sterimol/B1: 2.37532	Sterimol/B2: 2.38652	Sterimol/B3: 2.57195
Sterimol/B4: 9.1834	Sterimol/L: 20.6547

Surface and Volume Properties
Accessible surface: 687.22	Positive charged surface: 443.93	Negative charged surface: 232.47	Volume: 374.125
Hydrophobic surface: 612.764	Hydrophilic surface: 74.456

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.