MMsINC Database Search


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

PUBCHEM-ZINC06382390

MMsINC code: MMs03697313

Type: Tautomer
Formula: C₂₅H₂₂N₂O₄

SMILES:

Oc1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H22N2O4/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(28)12-18)27(25(31)24(21)30)14-17-5-4-10-26-13-17/h3-13,21-22,28H,14H2,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.91 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -4.85659	SlogP: 3.91764	Reactive groups: 0

Topological Properties
Globularity: 0.215446	Sterimol/B1: 2.06627	Sterimol/B2: 5.39892	Sterimol/B3: 5.55773
Sterimol/B4: 8.97576	Sterimol/L: 15.7955

Surface and Volume Properties
Accessible surface: 630.395	Positive charged surface: 383.418	Negative charged surface: 246.977	Volume: 395.375
Hydrophobic surface: 484.504	Hydrophilic surface: 145.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs03697310
PUBCHEM-ZINC06382390