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MMsINC code: MMs01136740

Type: Ionized
Formula: C₂₀H₃₁N₂O₃+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCOC)C

InChI:

InChI=1/C20H30N2O3/c1-17-7-4-5-8-18(17)13-22-10-6-9-19(22)14-21(11-12-24-2)15-20(23)16-25-3/h4-10,20,23H,11-16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2061 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -2.04665	SlogP: 1.41622	Reactive groups: 0

Topological Properties
Globularity: 0.366657	Sterimol/B1: 3.91308	Sterimol/B2: 4.92314	Sterimol/B3: 5.52286
Sterimol/B4: 6.17963	Sterimol/L: 14.9562

Surface and Volume Properties
Accessible surface: 592.839	Positive charged surface: 469.505	Negative charged surface: 123.334	Volume: 373.75
Hydrophobic surface: 526.98	Hydrophilic surface: 65.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01136739
COMGENEX-ZINC04407370