MMsINC Database Search


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MMsINC code: MMs00588980

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1ccncc1

InChI:

InChI=1/C17H16ClN3O2/c18-15-3-1-2-14(12-15)17(23)21-10-8-20(9-11-21)16(22)13-4-6-19-7-5-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.912 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -2.88449	SlogP: 2.3332	Reactive groups: 0

Topological Properties
Globularity: 0.094181	Sterimol/B1: 2.34213	Sterimol/B2: 2.78759	Sterimol/B3: 4.96931
Sterimol/B4: 6.97781	Sterimol/L: 15.6541

Surface and Volume Properties
Accessible surface: 552.193	Positive charged surface: 332.833	Negative charged surface: 219.36	Volume: 298.375
Hydrophobic surface: 469.008	Hydrophilic surface: 83.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.