MMsINC Database Search


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MMsINC code: MMs02897543

Type: Neutral
Formula: C₂₂H₁₉N₄O₃+

SMILES:

O=C(NCCc1c2c([nH]c1-[n+]1ccccc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C22H18N4O3/c27-22(16-8-10-17(11-9-16)26(28)29)23-13-12-19-18-6-2-3-7-20(18)24-21(19)25-14-4-1-5-15-25/h1-11,14-15,24H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.727 kcal/mol

Physical Properties
Molecular Weight: 387.419 g/mol	logS: -5.18711	SlogP: 3.32527	Reactive groups: 0

Topological Properties
Globularity: 0.0752048	Sterimol/B1: 2.4887	Sterimol/B2: 3.43904	Sterimol/B3: 4.30426
Sterimol/B4: 10.8258	Sterimol/L: 18.5756

Surface and Volume Properties
Accessible surface: 653.905	Positive charged surface: 347.832	Negative charged surface: 302.338	Volume: 358.625
Hydrophobic surface: 491.99	Hydrophilic surface: 161.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.