MMsINC Database Search


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MMsINC code: MMs03162997

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O2/c1-14-7-9-16(10-8-14)20-23-19-11-12-26(13-17(19)21(27)25-20)22(28)24-18-6-4-3-5-15(18)2/h3-10H,11-13H2,1-2H3,(H,24,28)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3335 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.1397	SlogP: 3.37174	Reactive groups: 0

Topological Properties
Globularity: 0.0359839	Sterimol/B1: 2.51194	Sterimol/B2: 4.56843	Sterimol/B3: 5.01635
Sterimol/B4: 5.05371	Sterimol/L: 20.6025

Surface and Volume Properties
Accessible surface: 655.255	Positive charged surface: 405.651	Negative charged surface: 249.603	Volume: 361
Hydrophobic surface: 550.846	Hydrophilic surface: 104.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.