MMsINC Database Search


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MMsINC code: MMs01159230

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCCCC)-c2ccccc2)ccc1

InChI:

InChI=1/C21H22ClN3O/c1-2-3-7-13-23-21(26)20-15-19(16-9-5-4-6-10-16)24-25(20)18-12-8-11-17(22)14-18/h4-6,8-12,14-15H,2-3,7,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9995 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.52673	SlogP: 5.1127	Reactive groups: 0

Topological Properties
Globularity: 0.0230513	Sterimol/B1: 2.86162	Sterimol/B2: 3.89089	Sterimol/B3: 5.70537
Sterimol/B4: 9.03469	Sterimol/L: 18.3147

Surface and Volume Properties
Accessible surface: 672.947	Positive charged surface: 381.761	Negative charged surface: 291.187	Volume: 361.375
Hydrophobic surface: 605.031	Hydrophilic surface: 67.916

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.