MMsINC Database Search


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MMsINC code: MMs00819727

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(CC[NH+]1CCNCC1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H22N2O/c1-2-6-16(7-3-1)17-8-4-5-9-18(17)21-15-14-20-12-10-19-11-13-20/h1-9,19H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3312 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.65092	SlogP: 1.2205	Reactive groups: 0

Topological Properties
Globularity: 0.264854	Sterimol/B1: 2.18512	Sterimol/B2: 3.5755	Sterimol/B3: 5.27213
Sterimol/B4: 8.28157	Sterimol/L: 12.8383

Surface and Volume Properties
Accessible surface: 504.186	Positive charged surface: 379.573	Negative charged surface: 122.102	Volume: 305.625
Hydrophobic surface: 455.659	Hydrophilic surface: 48.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00819726
CHEMBRIDGE-ZINC04985865