MMsINC Database Search


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MMsINC code: MMs00105525

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H17ClN2O3/c1-12-11-18(23,14-6-8-15(19)9-7-14)21(20-12)17(22)13-4-3-5-16(10-13)24-2/h3-10,23H,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.735 kcal/mol

Physical Properties
Molecular Weight: 344.798 g/mol	logS: -4.40717	SlogP: 3.7272	Reactive groups: 0

Topological Properties
Globularity: 0.117749	Sterimol/B1: 2.27301	Sterimol/B2: 3.9849	Sterimol/B3: 4.60134
Sterimol/B4: 8.78778	Sterimol/L: 15.1343

Surface and Volume Properties
Accessible surface: 573.503	Positive charged surface: 322.207	Negative charged surface: 251.296	Volume: 314.5
Hydrophobic surface: 504.32	Hydrophilic surface: 69.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.