MMsINC Database Search


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MMsINC code: MMs03338277

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H18ClN3O/c1-3-20(4-2)14-8-5-12(6-9-14)16(21)19-15-10-7-13(17)11-18-15/h5-11H,3-4H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0582 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -3.72411	SlogP: 3.8335	Reactive groups: 0

Topological Properties
Globularity: 0.026197	Sterimol/B1: 2.17956	Sterimol/B2: 2.45999	Sterimol/B3: 4.04376
Sterimol/B4: 6.3452	Sterimol/L: 17.6338

Surface and Volume Properties
Accessible surface: 549.407	Positive charged surface: 325.528	Negative charged surface: 223.879	Volume: 295.375
Hydrophobic surface: 436.577	Hydrophilic surface: 112.83

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.