MMsINC Database Search


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MMsINC code: MMs02095737

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)NCCc2c3cc(OC)ccc3[nH]c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9554 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.33213	SlogP: 4.19407	Reactive groups: 0

Topological Properties
Globularity: 0.0588478	Sterimol/B1: 2.51951	Sterimol/B2: 3.46567	Sterimol/B3: 4.31101
Sterimol/B4: 8.7408	Sterimol/L: 18.4273

Surface and Volume Properties
Accessible surface: 622.449	Positive charged surface: 370.596	Negative charged surface: 246.294	Volume: 319
Hydrophobic surface: 496.742	Hydrophilic surface: 125.707

Pharmacophoric Properties
Hydrogen bond donors: 3	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.