MMsINC Database Search


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MMsINC code: MMs02643101

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H25N3O2/c23-18(16-24-15-17-6-2-1-3-7-17)14-21-10-12-22(13-11-21)19-8-4-5-9-20-19/h1-9,18,23H,10-16H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9014 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.09575	SlogP: 0.6306	Reactive groups: 0

Topological Properties
Globularity: 0.0431637	Sterimol/B1: 2.66901	Sterimol/B2: 3.087	Sterimol/B3: 4.50912
Sterimol/B4: 5.59843	Sterimol/L: 20.7183

Surface and Volume Properties
Accessible surface: 638.062	Positive charged surface: 475.688	Negative charged surface: 162.374	Volume: 339
Hydrophobic surface: 562.482	Hydrophilic surface: 75.58

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

search links for this molecule:

Parent related molecule:

MMs02643100
PUBCHEM-ZINC00234864