MMsINC Database Search


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MMsINC code: MMs01668174

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H25N3O2/c1-17(25)24-14-12-23(13-15-24)16-20(26)22-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,21H,12-16H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6212 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -3.39519	SlogP: 0.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0664634	Sterimol/B1: 3.4298	Sterimol/B2: 4.08898	Sterimol/B3: 5.47117
Sterimol/B4: 6.25605	Sterimol/L: 17.6187

Surface and Volume Properties
Accessible surface: 655.608	Positive charged surface: 432.062	Negative charged surface: 223.545	Volume: 365.375
Hydrophobic surface: 560.532	Hydrophilic surface: 95.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01668173
ENAMINE-ZINC06537349