MMsINC Database Search


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MMsINC code: MMs03076547

Type: Neutral
Formula: C₁₇H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)CC1CCC(C)(C)C1(O)Cn1ncnc1

InChI:

InChI=1/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4014 kcal/mol

Physical Properties
Molecular Weight: 319.836 g/mol	logS: -3.47253	SlogP: 3.60787	Reactive groups: 0

Topological Properties
Globularity: 0.17286	Sterimol/B1: 2.40131	Sterimol/B2: 2.96083	Sterimol/B3: 4.59809
Sterimol/B4: 7.5266	Sterimol/L: 14.12

Surface and Volume Properties
Accessible surface: 526.011	Positive charged surface: 319.211	Negative charged surface: 206.8	Volume: 308.75
Hydrophobic surface: 421.09	Hydrophilic surface: 104.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.