MMsINC Database Search


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MMsINC code: MMs01145975

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CCCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C21H20ClN3O/c22-17-9-11-18(12-10-17)25-20(21(26)24-13-5-2-6-14-24)15-19(23-25)16-7-3-1-4-8-16/h1,3-4,7-12,15H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.7 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -5.61547	SlogP: 4.8188	Reactive groups: 0

Topological Properties
Globularity: 0.060164	Sterimol/B1: 3.08484	Sterimol/B2: 3.58085	Sterimol/B3: 4.2582
Sterimol/B4: 9.85539	Sterimol/L: 15.1039

Surface and Volume Properties
Accessible surface: 617.638	Positive charged surface: 340.673	Negative charged surface: 276.965	Volume: 348
Hydrophobic surface: 577.195	Hydrophilic surface: 40.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.