MMsINC Database Search


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MMsINC code: MMs01645408

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O=C(C([NH+]1CCN(CC1)C(=O)c1ccccc1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H25N3O2/c1-16-21(19-10-6-7-11-20(19)24-16)22(27)17(2)25-12-14-26(15-13-25)23(28)18-8-4-3-5-9-18/h3-11,17,24H,12-15H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.667 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.47711	SlogP: 2.08842	Reactive groups: 0

Topological Properties
Globularity: 0.0615579	Sterimol/B1: 2.05581	Sterimol/B2: 3.77837	Sterimol/B3: 4.018
Sterimol/B4: 8.5963	Sterimol/L: 17.8372

Surface and Volume Properties
Accessible surface: 650.559	Positive charged surface: 404.031	Negative charged surface: 241.148	Volume: 381.5
Hydrophobic surface: 543.9	Hydrophilic surface: 106.659

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

search links for this molecule:

Parent related molecule:

MMs01645407
ENAMINE-ZINC05933102