MMsINC Database Search


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MMsINC code: MMs00077622

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CCNC(=O)C)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-13(23)20-11-10-18-21-16-8-4-5-9-17(16)22(18)12-14-6-2-3-7-15(14)19/h2-9H,10-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9768 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.24756	SlogP: 3.68297	Reactive groups: 0

Topological Properties
Globularity: 0.0950512	Sterimol/B1: 3.22227	Sterimol/B2: 3.82286	Sterimol/B3: 4.68547
Sterimol/B4: 7.30804	Sterimol/L: 14.9974

Surface and Volume Properties
Accessible surface: 557.387	Positive charged surface: 315.168	Negative charged surface: 242.219	Volume: 309.75
Hydrophobic surface: 467.116	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.