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MMsINC code: MMs00780225

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C1CCCCCC1

InChI:

InChI=1/C18H27N3O2/c22-21(23)18-9-7-16(8-10-18)15-19-11-13-20(14-12-19)17-5-3-1-2-4-6-17/h7-10,17H,1-6,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.388 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -4.07965	SlogP: 3.7016	Reactive groups: 0

Topological Properties
Globularity: 0.106703	Sterimol/B1: 3.10741	Sterimol/B2: 4.00513	Sterimol/B3: 4.85065
Sterimol/B4: 5.61356	Sterimol/L: 16.5718

Surface and Volume Properties
Accessible surface: 568.446	Positive charged surface: 390.779	Negative charged surface: 177.668	Volume: 319.375
Hydrophobic surface: 476.894	Hydrophilic surface: 91.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00780226
CHEMBRIDGE-ZINC04724868