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MMsINC code: MMs03135337

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(CC[NH+]1CCCCC1)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/p+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7164 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.3834	SlogP: 2.4253	Reactive groups: 1

Topological Properties
Globularity: 0.0730989	Sterimol/B1: 2.42993	Sterimol/B2: 3.24956	Sterimol/B3: 3.9207
Sterimol/B4: 10.9403	Sterimol/L: 15.0204

Surface and Volume Properties
Accessible surface: 611.257	Positive charged surface: 447.192	Negative charged surface: 164.065	Volume: 353
Hydrophobic surface: 555.773	Hydrophilic surface: 55.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03135336
PUBCHEM-ZINC04566659