MMsINC Database Search


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MMsINC code: MMs00788486

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(OCCn2c3c(nc2C(NC=O)C)cccc3)cc1

InChI:

InChI=1/C18H18ClN3O2/c1-13(20-12-23)18-21-16-4-2-3-5-17(16)22(18)10-11-24-15-8-6-14(19)7-9-15/h2-9,12-13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2359 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.47904	SlogP: 3.9376	Reactive groups: 0

Topological Properties
Globularity: 0.138995	Sterimol/B1: 2.52848	Sterimol/B2: 3.22278	Sterimol/B3: 5.35148
Sterimol/B4: 9.1452	Sterimol/L: 15.8003

Surface and Volume Properties
Accessible surface: 603.766	Positive charged surface: 330.187	Negative charged surface: 273.579	Volume: 321.625
Hydrophobic surface: 482.069	Hydrophilic surface: 121.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.