MMsINC Database Search


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MMsINC code: MMs00003413

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1413 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.19506	SlogP: 2.79767	Reactive groups: 0

Topological Properties
Globularity: 0.0528659	Sterimol/B1: 3.40475	Sterimol/B2: 3.43219	Sterimol/B3: 3.6399
Sterimol/B4: 7.30879	Sterimol/L: 15.1002

Surface and Volume Properties
Accessible surface: 552.189	Positive charged surface: 375.911	Negative charged surface: 171.725	Volume: 281.875
Hydrophobic surface: 417.517	Hydrophilic surface: 134.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00003412
ACROSORGANICS-ZINC00057128