MMsINC Database Search


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MMsINC code: MMs02671187

Type: Neutral
Formula: C₁₆H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)CCC(O)(C(C)(C)C)Cn1ncnc1

InChI:

InChI=1/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.133 kcal/mol

Physical Properties
Molecular Weight: 307.825 g/mol	logS: -3.3728	SlogP: 3.60787	Reactive groups: 0

Topological Properties
Globularity: 0.0967475	Sterimol/B1: 2.46976	Sterimol/B2: 2.6359	Sterimol/B3: 4.0948
Sterimol/B4: 6.08175	Sterimol/L: 16.982

Surface and Volume Properties
Accessible surface: 521.787	Positive charged surface: 310.764	Negative charged surface: 211.023	Volume: 298.625
Hydrophobic surface: 405.756	Hydrophilic surface: 116.031

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.