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MMsINC code: MMs01349141

Type: Tautomer
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1cccc(N\C=C/2\c3c(cccc3)C(=O)N(c3ccc(cc3C)C)C\2=O)c1C

InChI:

InChI=1/C25H21ClN2O2/c1-15-11-12-23(16(2)13-15)28-24(29)19-8-5-4-7-18(19)20(25(28)30)14-27-22-10-6-9-21(26)17(22)3/h4-14,27H,1-3H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.368 kcal/mol

Physical Properties
Molecular Weight: 416.908 g/mol	logS: -7.1607	SlogP: 5.90526	Reactive groups: 0

Topological Properties
Globularity: 0.0690255	Sterimol/B1: 3.4246	Sterimol/B2: 4.02171	Sterimol/B3: 5.13236
Sterimol/B4: 8.53676	Sterimol/L: 19.1178

Surface and Volume Properties
Accessible surface: 670.786	Positive charged surface: 326.851	Negative charged surface: 343.935	Volume: 394
Hydrophobic surface: 620.229	Hydrophilic surface: 50.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01349140
ENAMINE-ZINC03283137