MMsINC Database Search


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MMsINC code: MMs03021188

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

o1c(c(nc1C[NH2+]CCCC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H22N2O/c1-2-3-14-21-15-18-22-19(16-10-6-4-7-11-16)20(23-18)17-12-8-5-9-13-17/h4-13,21H,2-3,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3966 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.5819	SlogP: 4.1385	Reactive groups: 0

Topological Properties
Globularity: 0.034963	Sterimol/B1: 3.12293	Sterimol/B2: 3.19265	Sterimol/B3: 5.92419
Sterimol/B4: 6.36974	Sterimol/L: 18.2384

Surface and Volume Properties
Accessible surface: 625.945	Positive charged surface: 428.707	Negative charged surface: 197.238	Volume: 329.125
Hydrophobic surface: 549.467	Hydrophilic surface: 76.478

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:

MMs03021187
PUBCHEM-ZINC03609129