MMsINC Database Search


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MMsINC code: MMs02123674

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1)CNc1nc(nc2c1cccc2)C(OCC)=O

InChI:

InChI=1/C18H16ClN3O2/c1-2-24-18(23)17-21-15-9-4-3-8-14(15)16(22-17)20-11-12-6-5-7-13(19)10-12/h3-10H,2,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8312 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -5.28509	SlogP: 4.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0474576	Sterimol/B1: 2.54429	Sterimol/B2: 3.704	Sterimol/B3: 4.65627
Sterimol/B4: 8.7515	Sterimol/L: 17.5933

Surface and Volume Properties
Accessible surface: 616.94	Positive charged surface: 340.335	Negative charged surface: 271.196	Volume: 316.375
Hydrophobic surface: 498.395	Hydrophilic surface: 118.545

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