MMsINC Database Search


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MMsINC code: MMs02957660

Type: Neutral
Formula: C₁₈H₂₂ClN₃O

SMILES:

Clc1cc(ccc1NC(=O)N1CCn2c(ccc2C)C1CC)C

InChI:

InChI=1/C18H22ClN3O/c1-4-16-17-8-6-13(3)21(17)9-10-22(16)18(23)20-15-7-5-12(2)11-14(15)19/h5-8,11,16H,4,9-10H2,1-3H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1311 kcal/mol

Physical Properties
Molecular Weight: 331.847 g/mol	logS: -3.77967	SlogP: 5.11904	Reactive groups: 0

Topological Properties
Globularity: 0.106512	Sterimol/B1: 2.22483	Sterimol/B2: 2.27539	Sterimol/B3: 5.96883
Sterimol/B4: 6.74643	Sterimol/L: 16.622

Surface and Volume Properties
Accessible surface: 574.771	Positive charged surface: 340.862	Negative charged surface: 233.909	Volume: 322.5
Hydrophobic surface: 525.295	Hydrophilic surface: 49.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.