MMsINC Database Search


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MMsINC code: MMs00593282

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2cccnc2)cc1

InChI:

InChI=1/C16H16ClN3O/c17-14-3-5-15(6-4-14)19-8-10-20(11-9-19)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.83 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -2.77176	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0945487	Sterimol/B1: 2.41236	Sterimol/B2: 3.50599	Sterimol/B3: 5.05852
Sterimol/B4: 5.21483	Sterimol/L: 16.2514

Surface and Volume Properties
Accessible surface: 519.354	Positive charged surface: 311.335	Negative charged surface: 208.019	Volume: 281.5
Hydrophobic surface: 456.807	Hydrophilic surface: 62.547

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.