MMsINC Database Search


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MMsINC code: MMs02649608

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

OCC[NH+](Cc1cc2c3c(n(c2cc1)CC)cccc3)CCC

InChI:

InChI=1/C20H26N2O/c1-3-11-21(12-13-23)15-16-9-10-20-18(14-16)17-7-5-6-8-19(17)22(20)4-2/h5-10,14,23H,3-4,11-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7527 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.91618	SlogP: 3.1344	Reactive groups: 0

Topological Properties
Globularity: 0.102686	Sterimol/B1: 2.24475	Sterimol/B2: 4.79096	Sterimol/B3: 5.93318
Sterimol/B4: 5.99369	Sterimol/L: 15.5128

Surface and Volume Properties
Accessible surface: 592.158	Positive charged surface: 418.975	Negative charged surface: 164.86	Volume: 340.75
Hydrophobic surface: 500.498	Hydrophilic surface: 91.66

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

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Parent related molecule:

MMs02649607
PUBCHEM-ZINC00279263