MMsINC Database Search


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MMsINC code: MMs00254153

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1CCNC(=O)C)cccc2

InChI:

InChI=1/C18H17Cl2N3O/c1-12(24)21-9-8-18-22-16-4-2-3-5-17(16)23(18)11-13-6-7-14(19)10-15(13)20/h2-7,10H,8-9,11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1682 kcal/mol

Physical Properties
Molecular Weight: 362.26 g/mol	logS: -4.98185	SlogP: 4.33637	Reactive groups: 0

Topological Properties
Globularity: 0.096715	Sterimol/B1: 3.24665	Sterimol/B2: 3.81845	Sterimol/B3: 4.72318
Sterimol/B4: 8.40933	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 583.984	Positive charged surface: 293.551	Negative charged surface: 290.434	Volume: 326.75
Hydrophobic surface: 493.713	Hydrophilic surface: 90.271

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

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.