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MMsINC code: MMs02241436

Type: Neutral
Formula: C₁₆H₂₀N₄O₄

SMILES:

O=C1N(\N=C\OCC)C(=Nc2c1cccc2)C(=O)NCCCOC

InChI:

InChI=1/C16H20N4O4/c1-3-24-11-18-20-14(15(21)17-9-6-10-23-2)19-13-8-5-4-7-12(13)16(20)22/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,17,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7164 kcal/mol

Physical Properties
Molecular Weight: 332.36 g/mol	logS: -3.44079	SlogP: 1.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0223958	Sterimol/B1: 2.11994	Sterimol/B2: 2.79991	Sterimol/B3: 2.96148
Sterimol/B4: 13.1192	Sterimol/L: 16.5815

Surface and Volume Properties
Accessible surface: 637.981	Positive charged surface: 464.401	Negative charged surface: 173.581	Volume: 312.625
Hydrophobic surface: 490.726	Hydrophilic surface: 147.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.