MMsINC Database Search


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MMsINC code: MMs00614570

Type: Ionized
Formula: C₁₉H₂₂NO+

SMILES:

O=C(C(C[NH+]1CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c21-19(17-11-5-2-6-12-17)18(15-20-13-7-8-14-20)16-9-3-1-4-10-16/h1-6,9-12,18H,7-8,13-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1654 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -3.8196	SlogP: 2.3318	Reactive groups: 0

Topological Properties
Globularity: 0.179678	Sterimol/B1: 2.57178	Sterimol/B2: 3.66493	Sterimol/B3: 4.16932
Sterimol/B4: 7.86561	Sterimol/L: 14.9535

Surface and Volume Properties
Accessible surface: 542.967	Positive charged surface: 356.259	Negative charged surface: 186.707	Volume: 305
Hydrophobic surface: 501.544	Hydrophilic surface: 41.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00614569
CHEMBRIDGE-ZINC00436612