MMsINC Database Search


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MMsINC code: MMs00195040

Type: Neutral
Formula: C₂₁H₂₆N₃O₅+

SMILES:

O(CC(O)C[N+]1(CCN(CC1)C(=O)c1ccc([N+](=O)[O-])cc1)C)c1ccccc1

InChI:

InChI=1/C21H26N3O5/c1-24(15-19(25)16-29-20-5-3-2-4-6-20)13-11-22(12-14-24)21(26)17-7-9-18(10-8-17)23(27)28/h2-10,19,25H,11-16H2,1H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.775 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -3.77378	SlogP: 1.9371	Reactive groups: 0

Topological Properties
Globularity: 0.0780453	Sterimol/B1: 2.24069	Sterimol/B2: 3.55613	Sterimol/B3: 5.18678
Sterimol/B4: 9.24729	Sterimol/L: 19.4062

Surface and Volume Properties
Accessible surface: 667.522	Positive charged surface: 398.781	Negative charged surface: 268.741	Volume: 373.5
Hydrophobic surface: 491.562	Hydrophilic surface: 175.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.