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MMsINC code: MMs00756254

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccccc2C)cc1

InChI:

InChI=1/C18H21N3O2/c1-15-4-2-3-5-16(15)14-19-10-12-20(13-11-19)17-6-8-18(9-7-17)21(22)23/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.295 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.39107	SlogP: 3.49182	Reactive groups: 0

Topological Properties
Globularity: 0.0972768	Sterimol/B1: 2.22393	Sterimol/B2: 2.99096	Sterimol/B3: 5.08352
Sterimol/B4: 6.38429	Sterimol/L: 16.685

Surface and Volume Properties
Accessible surface: 551.899	Positive charged surface: 324.613	Negative charged surface: 227.287	Volume: 307.875
Hydrophobic surface: 452.413	Hydrophilic surface: 99.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00756255
CHEMBRIDGE-ZINC03879892