MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01350160

Type: Neutral
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C[NH+]2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C21H25N3O3/c22-21(26)17-10-12-24(13-11-17)14-20(25)23-18-6-8-19(9-7-18)27-15-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H2,22,26)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7835 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.86617	SlogP: 1.2507	Reactive groups: 0

Topological Properties
Globularity: 0.0263278	Sterimol/B1: 3.28129	Sterimol/B2: 3.29999	Sterimol/B3: 3.81176
Sterimol/B4: 5.59111	Sterimol/L: 23.0806

Surface and Volume Properties
Accessible surface: 696.035	Positive charged surface: 466.398	Negative charged surface: 229.637	Volume: 369.25
Hydrophobic surface: 525.279	Hydrophilic surface: 170.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01350161
ENAMINE-ZINC03285184