MMsINC Database Search


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MMsINC code: MMs01175268

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4812 kcal/mol

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

Topological Properties
Globularity: 0.0219109	Sterimol/B1: 2.87188	Sterimol/B2: 2.98117	Sterimol/B3: 5.78637
Sterimol/B4: 10.1797	Sterimol/L: 18.3062

Surface and Volume Properties
Accessible surface: 678.358	Positive charged surface: 383.322	Negative charged surface: 295.036	Volume: 358.75
Hydrophobic surface: 604.8	Hydrophilic surface: 73.558

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.