MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00230072

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C22H16ClN3O3/c23-17-7-5-15(6-8-17)20(27)18-19(16-4-2-10-25-12-16)26(22(29)21(18)28)13-14-3-1-9-24-11-14/h1-12,18-19H,13H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5608 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -3.74685	SlogP: 3.6436	Reactive groups: 0

Topological Properties
Globularity: 0.173299	Sterimol/B1: 2.33545	Sterimol/B2: 3.99604	Sterimol/B3: 4.68286
Sterimol/B4: 10.1605	Sterimol/L: 16.2989

Surface and Volume Properties
Accessible surface: 631.032	Positive charged surface: 336.148	Negative charged surface: 294.884	Volume: 364
Hydrophobic surface: 504.976	Hydrophilic surface: 126.056

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00230075 ASINEX-ZINC01177001	MMs00230073 ASINEX-ZINC01177001	MMs00230074 ASINEX-ZINC01177001
MMs00230076 ASINEX-ZINC01177001