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MMsINC code: MMs02400473

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

O(CCC[NH+](C)C)c1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C19H23NO/c1-20(2)15-6-16-21-19-13-11-18(12-14-19)10-9-17-7-4-3-5-8-17/h3-5,7-14H,6,15-16H2,1-2H3/p+1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9099 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -4.38471	SlogP: 2.7704	Reactive groups: 0

Topological Properties
Globularity: 0.0527278	Sterimol/B1: 2.59935	Sterimol/B2: 4.58947	Sterimol/B3: 4.6588
Sterimol/B4: 5.30647	Sterimol/L: 17.8639

Surface and Volume Properties
Accessible surface: 604.889	Positive charged surface: 450.102	Negative charged surface: 154.787	Volume: 317.5
Hydrophobic surface: 541.937	Hydrophilic surface: 62.952

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

search links for this molecule:

Parent related molecule:

MMs02400472
NCID-ZINC04758141