MMsINC Database Search


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MMsINC code: MMs01854426

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)NCC(C)C

InChI:

InChI=1/C15H18ClN3O2/c1-10(2)9-17-13(20)7-8-14-18-15(19-21-14)11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6169 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -4.73829	SlogP: 3.09477	Reactive groups: 0

Topological Properties
Globularity: 0.0447205	Sterimol/B1: 2.27663	Sterimol/B2: 3.51469	Sterimol/B3: 4.76589
Sterimol/B4: 5.35155	Sterimol/L: 18.7719

Surface and Volume Properties
Accessible surface: 569.686	Positive charged surface: 340.283	Negative charged surface: 229.403	Volume: 286.375
Hydrophobic surface: 444.634	Hydrophilic surface: 125.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.