MMsINC Database Search


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MMsINC code: MMs00064597

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)c1ccccc1C

InChI:

InChI=1/C18H17ClN2O2/c1-12-5-3-4-6-16(12)17(22)21-18(23,11-13(2)20-21)14-7-9-15(19)10-8-14/h3-10,23H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2342 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.83071	SlogP: 4.02702	Reactive groups: 0

Topological Properties
Globularity: 0.237289	Sterimol/B1: 2.58899	Sterimol/B2: 3.1253	Sterimol/B3: 6.16984
Sterimol/B4: 8.18128	Sterimol/L: 13.8669

Surface and Volume Properties
Accessible surface: 560.65	Positive charged surface: 293.734	Negative charged surface: 266.917	Volume: 306.75
Hydrophobic surface: 508.57	Hydrophilic surface: 52.08

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.