MMsINC Database Search


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MMsINC code: MMs03416307

Type: Neutral
Formula: C₁₈H₂₄ClN₃O

SMILES:

Clc1cc2nccc(NC(CCCN(C(=O)C)CC)C)c2cc1

InChI:

InChI=1/C18H24ClN3O/c1-4-22(14(3)23)11-5-6-13(2)21-17-9-10-20-18-12-15(19)7-8-16(17)18/h7-10,12-13H,4-6,11H2,1-3H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8232 kcal/mol

Physical Properties
Molecular Weight: 333.863 g/mol	logS: -3.63607	SlogP: 4.3372	Reactive groups: 0

Topological Properties
Globularity: 0.108982	Sterimol/B1: 3.75699	Sterimol/B2: 4.26403	Sterimol/B3: 5.65506
Sterimol/B4: 6.31777	Sterimol/L: 15.7895

Surface and Volume Properties
Accessible surface: 611.527	Positive charged surface: 376.313	Negative charged surface: 230.26	Volume: 332.625
Hydrophobic surface: 510.796	Hydrophilic surface: 100.731

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: no related molecules available.