MMsINC Database Search


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MMsINC code: MMs03270220

Type: Neutral
Formula: C₁₈H₂₄ClN₃O

SMILES:

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

InChI:

InChI=1/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3/t15-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=220.793 kcal/mol

Physical Properties
Molecular Weight: 333.863 g/mol	logS: -4.3012	SlogP: 3.85387	Reactive groups: 0

Topological Properties
Globularity: 0.186977	Sterimol/B1: 3.19522	Sterimol/B2: 4.26293	Sterimol/B3: 4.51806
Sterimol/B4: 6.36138	Sterimol/L: 15.4585

Surface and Volume Properties
Accessible surface: 533.662	Positive charged surface: 334.334	Negative charged surface: 199.328	Volume: 317.5
Hydrophobic surface: 423.327	Hydrophilic surface: 110.335

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

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.