MMsINC Database Search


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MMsINC code: MMs03143124

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCc1ncccc1)-c1cc(ccc1)C

InChI:

InChI=1/C24H22N4O2/c1-17-7-5-10-20(13-17)28-23(24(29)26-16-19-9-3-4-12-25-19)15-22(27-28)18-8-6-11-21(14-18)30-2/h3-15H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.917 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.42	SlogP: 4.44772	Reactive groups: 0

Topological Properties
Globularity: 0.0488025	Sterimol/B1: 2.42273	Sterimol/B2: 2.72145	Sterimol/B3: 4.51087
Sterimol/B4: 12.3307	Sterimol/L: 18.182

Surface and Volume Properties
Accessible surface: 721.551	Positive charged surface: 459.594	Negative charged surface: 261.957	Volume: 392
Hydrophobic surface: 647.77	Hydrophilic surface: 73.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.