MMsINC Database Search


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MMsINC code: MMs01733822

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.724 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -3.08302	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0904905	Sterimol/B1: 2.54322	Sterimol/B2: 3.65312	Sterimol/B3: 5.54331
Sterimol/B4: 5.99086	Sterimol/L: 15.1249

Surface and Volume Properties
Accessible surface: 518.256	Positive charged surface: 322.519	Negative charged surface: 195.737	Volume: 280.625
Hydrophobic surface: 469.086	Hydrophilic surface: 49.17

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.