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MMsINC code: MMs03135336

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCN1CCCCC1)c1ccccc1\C=C\C(=O)c1cccnc1

InChI:

InChI=1/C21H24N2O2/c24-20(19-8-6-12-22-17-19)11-10-18-7-2-3-9-21(18)25-16-15-23-13-4-1-5-14-23/h2-3,6-12,17H,1,4-5,13-16H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.017 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.40779	SlogP: 3.8424	Reactive groups: 1

Topological Properties
Globularity: 0.0646786	Sterimol/B1: 2.73964	Sterimol/B2: 3.49329	Sterimol/B3: 4.54029
Sterimol/B4: 9.65276	Sterimol/L: 17.0378

Surface and Volume Properties
Accessible surface: 633.579	Positive charged surface: 440.844	Negative charged surface: 192.735	Volume: 345.75
Hydrophobic surface: 584.321	Hydrophilic surface: 49.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03135337
PUBCHEM-ZINC04566659