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MMsINC code: MMs00718868

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

O(CC[NH2+]Cc1ccccc1)c1ccccc1CC=C

InChI:

InChI=1/C18H21NO/c1-2-8-17-11-6-7-12-18(17)20-14-13-19-15-16-9-4-3-5-10-16/h2-7,9-12,19H,1,8,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.457 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -4.10387	SlogP: 2.82387	Reactive groups: 0

Topological Properties
Globularity: 0.127377	Sterimol/B1: 2.17648	Sterimol/B2: 2.51998	Sterimol/B3: 5.19557
Sterimol/B4: 7.79152	Sterimol/L: 15.4261

Surface and Volume Properties
Accessible surface: 568.09	Positive charged surface: 371.859	Negative charged surface: 196.23	Volume: 299.25
Hydrophobic surface: 494.646	Hydrophilic surface: 73.444

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

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Parent related molecule:

MMs00718867
CHEMBRIDGE-ZINC02821777