MMsINC Database Search


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MMsINC code: MMs00427439

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)C(NC(=O)C1CCCCC1)C

InChI:

InChI=1/C17H20ClN3O2/c1-11(19-16(22)12-7-3-2-4-8-12)17-20-15(21-23-17)13-9-5-6-10-14(13)18/h5-6,9-12H,2-4,7-8H2,1H3,(H,19,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9286 kcal/mol

Physical Properties
Molecular Weight: 333.819 g/mol	logS: -6.24588	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0596451	Sterimol/B1: 2.07406	Sterimol/B2: 2.83796	Sterimol/B3: 5.06932
Sterimol/B4: 7.68396	Sterimol/L: 17.8502

Surface and Volume Properties
Accessible surface: 586.771	Positive charged surface: 354.325	Negative charged surface: 232.445	Volume: 311.375
Hydrophobic surface: 495.18	Hydrophilic surface: 91.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.