MMsINC Database Search


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MMsINC code: MMs00996602

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCCNC(=O)CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3581 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -4.6511	SlogP: 4.46317	Reactive groups: 0

Topological Properties
Globularity: 0.0573426	Sterimol/B1: 3.23918	Sterimol/B2: 3.99845	Sterimol/B3: 6.34445
Sterimol/B4: 6.87508	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 645.002	Positive charged surface: 375.412	Negative charged surface: 269.59	Volume: 350.625
Hydrophobic surface: 541.525	Hydrophilic surface: 103.477

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.