MMsINC Database Search


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MMsINC code: MMs02339929

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O=C(NC(=O)C[NH+](CCCC)CCCC)c1ccccc1

InChI:

InChI=1/C17H26N2O2/c1-3-5-12-19(13-6-4-2)14-16(20)18-17(21)15-10-8-7-9-11-15/h7-11H,3-6,12-14H2,1-2H3,(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4218 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.88022	SlogP: 1.4281	Reactive groups: 0

Topological Properties
Globularity: 0.0493217	Sterimol/B1: 2.51555	Sterimol/B2: 3.18975	Sterimol/B3: 3.75194
Sterimol/B4: 10.6304	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 624.565	Positive charged surface: 432.894	Negative charged surface: 191.671	Volume: 319.75
Hydrophobic surface: 498.598	Hydrophilic surface: 125.967

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

search links for this molecule:

Parent related molecule:

MMs02339928
NCID-ZINC01713434