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MMsINC code: MMs01175015

Type: Neutral
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C([NH3+])Cc2ccccc2)cc1)CCCC

InChI:

InChI=1/C20H24N2O3/c1-2-3-13-25-20(24)16-9-11-17(12-10-16)22-19(23)18(21)14-15-7-5-4-6-8-15/h4-12,18H,2-3,13-14,21H2,1H3,(H,22,23)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4686 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -4.50924	SlogP: 2.43517	Reactive groups: 0

Topological Properties
Globularity: 0.0205888	Sterimol/B1: 2.15608	Sterimol/B2: 3.08143	Sterimol/B3: 3.8702
Sterimol/B4: 6.63568	Sterimol/L: 22.8637

Surface and Volume Properties
Accessible surface: 669.992	Positive charged surface: 444.559	Negative charged surface: 225.433	Volume: 350.375
Hydrophobic surface: 523.419	Hydrophilic surface: 146.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01175016
COMGENEX-ZINC05097241