MMsINC Database Search


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MMsINC code: MMs02650169

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(C)c1ccc(C[NH+]2CCN(CC2)c2ccccc2)c(C)c1C

InChI:

InChI=1/C20H26N2O/c1-16-17(2)20(23-3)10-9-18(16)15-21-11-13-22(14-12-21)19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.764 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.7873	SlogP: 2.48354	Reactive groups: 0

Topological Properties
Globularity: 0.0630626	Sterimol/B1: 2.20683	Sterimol/B2: 3.44041	Sterimol/B3: 3.97866
Sterimol/B4: 7.00537	Sterimol/L: 18.393

Surface and Volume Properties
Accessible surface: 602.127	Positive charged surface: 446.491	Negative charged surface: 155.636	Volume: 341.25
Hydrophobic surface: 574.694	Hydrophilic surface: 27.433

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:

MMs02650168
PUBCHEM-ZINC00282530