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MMsINC code: MMs01363166

Type: Tautomer
Formula: C₂₅H₂₁ClN₂O₂

SMILES:

Clc1cc(N\C=C/2\c3c(cccc3)C(=O)N(c3ccc(cc3C)C)C\2=O)c(cc1)C

InChI:

InChI=1/C25H21ClN2O2/c1-15-8-11-23(17(3)12-15)28-24(29)20-7-5-4-6-19(20)21(25(28)30)14-27-22-13-18(26)10-9-16(22)2/h4-14,27H,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.523 kcal/mol

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

Topological Properties
Globularity: 0.0702208	Sterimol/B1: 3.42123	Sterimol/B2: 5.13068	Sterimol/B3: 5.13809
Sterimol/B4: 8.5606	Sterimol/L: 17.9585

Surface and Volume Properties
Accessible surface: 676.225	Positive charged surface: 325.599	Negative charged surface: 350.626	Volume: 392.75
Hydrophobic surface: 625.668	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

search links for this molecule:

Parent related molecule:

MMs01363165
ENAMINE-ZINC03309790