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MMsINC code: MMs00690933

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C20H25N3O4/c1-14-5-4-6-17(15(14)2)22-9-7-21(8-10-22)13-16-11-18(23(25)26)20(24)19(12-16)27-3/h4-6,11-12,24H,7-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.546 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.23997	SlogP: 3.51444	Reactive groups: 0

Topological Properties
Globularity: 0.0990178	Sterimol/B1: 3.59751	Sterimol/B2: 4.62287	Sterimol/B3: 5.19849
Sterimol/B4: 5.72899	Sterimol/L: 17.1457

Surface and Volume Properties
Accessible surface: 640.318	Positive charged surface: 431.51	Negative charged surface: 208.808	Volume: 354.625
Hydrophobic surface: 498.305	Hydrophilic surface: 142.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00690934
CHEMBRIDGE-ZINC01227083