MMsINC Database Search


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MMsINC code: MMs00996593

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCNC(=O)CCC)cccc2

InChI:

InChI=1/C20H22ClN3O/c1-2-5-20(25)22-13-12-19-23-17-6-3-4-7-18(17)24(19)14-15-8-10-16(21)11-9-15/h3-4,6-11H,2,5,12-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7815 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -4.96455	SlogP: 4.46317	Reactive groups: 0

Topological Properties
Globularity: 0.0533171	Sterimol/B1: 3.30683	Sterimol/B2: 3.86991	Sterimol/B3: 6.17197
Sterimol/B4: 7.02315	Sterimol/L: 17.217

Surface and Volume Properties
Accessible surface: 636.923	Positive charged surface: 372.76	Negative charged surface: 264.163	Volume: 350.5
Hydrophobic surface: 534.642	Hydrophilic surface: 102.281

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.