MMsINC Database Search


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MMsINC code: MMs02344871

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(C(=O)C)C1CC([NH+](C)C(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-15(22)23-18-13-19(16-9-5-3-6-10-16)21(2)20(14-18)17-11-7-4-8-12-17/h3-12,18-20H,13-14H2,1-2H3/p+1/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6014 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.96775	SlogP: 2.9002	Reactive groups: 0

Topological Properties
Globularity: 0.189382	Sterimol/B1: 2.33322	Sterimol/B2: 2.99292	Sterimol/B3: 4.54913
Sterimol/B4: 9.92678	Sterimol/L: 14.5378

Surface and Volume Properties
Accessible surface: 584.045	Positive charged surface: 372.811	Negative charged surface: 211.234	Volume: 329.875
Hydrophobic surface: 530.165	Hydrophilic surface: 53.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02344870
NCID-ZINC01719799