MMsINC Database Search


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MMsINC code: MMs03097630

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O=C(NCCC)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N(C)C

InChI:

InChI=1/C19H22N4O4/c1-4-11-20-19(25)16-12-14(7-10-17(16)22(2)3)21-18(24)13-5-8-15(9-6-13)23(26)27/h5-10,12H,4,11H2,1-3H3,(H,20,25)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.581 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -4.74762	SlogP: 3.0529	Reactive groups: 0

Topological Properties
Globularity: 0.034775	Sterimol/B1: 2.53781	Sterimol/B2: 3.30754	Sterimol/B3: 3.82945
Sterimol/B4: 10.4517	Sterimol/L: 17.9018

Surface and Volume Properties
Accessible surface: 655.693	Positive charged surface: 413.366	Negative charged surface: 242.327	Volume: 348
Hydrophobic surface: 483.268	Hydrophilic surface: 172.425

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