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MMsINC code: MMs03465105

Type: Neutral
Formula: C₁₈H₂₄ClN₃O

SMILES:

Clc1cc2CN(CC=C(CC)CC)C(CN3c2c(NC3=O)c1)C

InChI:

InChI=1/C18H24ClN3O/c1-4-13(5-2)6-7-21-11-14-8-15(19)9-16-17(14)22(10-12(21)3)18(23)20-16/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.467 kcal/mol

Physical Properties
Molecular Weight: 333.863 g/mol	logS: -4.76982	SlogP: 4.9088	Reactive groups: 0

Topological Properties
Globularity: 0.107753	Sterimol/B1: 3.70074	Sterimol/B2: 3.85891	Sterimol/B3: 3.94825
Sterimol/B4: 7.90615	Sterimol/L: 13.9656

Surface and Volume Properties
Accessible surface: 573.847	Positive charged surface: 350.17	Negative charged surface: 223.677	Volume: 323.625
Hydrophobic surface: 422.326	Hydrophilic surface: 151.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03465106
PUBCHEM-ZINC05964748