MMsINC Database Search


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MMsINC code: MMs00822680

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H23N3O4/c1-26-18-12-16(11-17(19(18)23)22(24)25)14-21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.615 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.54962	SlogP: 3.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0965084	Sterimol/B1: 2.17708	Sterimol/B2: 3.16381	Sterimol/B3: 5.63621
Sterimol/B4: 7.74885	Sterimol/L: 16.1837

Surface and Volume Properties
Accessible surface: 624.181	Positive charged surface: 426.46	Negative charged surface: 197.721	Volume: 338.75
Hydrophobic surface: 484.118	Hydrophilic surface: 140.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00822681
CHEMBRIDGE-ZINC04990285