MMsINC Database Search


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MMsINC code: MMs00666992

Type: Neutral
Formula: C₁₉H₂₂ClN₅

SMILES:

Clc1ccc(cc1)Cn1ncc2c1ncnc2N1CC(CC(C1)C)C

InChI:

InChI=1/C19H22ClN5/c1-13-7-14(2)10-24(9-13)18-17-8-23-25(19(17)22-12-21-18)11-15-3-5-16(20)6-4-15/h3-6,8,12-14H,7,9-11H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.36 kcal/mol

Physical Properties
Molecular Weight: 355.873 g/mol	logS: -5.12752	SlogP: 4.2767	Reactive groups: 0

Topological Properties
Globularity: 0.0742197	Sterimol/B1: 2.27214	Sterimol/B2: 3.70786	Sterimol/B3: 4.886
Sterimol/B4: 7.27018	Sterimol/L: 17.1456

Surface and Volume Properties
Accessible surface: 612.82	Positive charged surface: 406.662	Negative charged surface: 202.133	Volume: 342
Hydrophobic surface: 491.102	Hydrophilic surface: 121.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.