MMsINC Database Search


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MMsINC code: MMs02547001

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C[NH+]1CCCC1

InChI:

InChI=1/C17H24N2O2/c20-17(21-14-15-7-2-1-3-8-15)19-12-6-9-16(19)13-18-10-4-5-11-18/h1-3,7-8,16H,4-6,9-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2549 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.4801	SlogP: 1.7327	Reactive groups: 0

Topological Properties
Globularity: 0.0609641	Sterimol/B1: 3.34972	Sterimol/B2: 3.58499	Sterimol/B3: 3.61122
Sterimol/B4: 5.64467	Sterimol/L: 17.4057

Surface and Volume Properties
Accessible surface: 578.06	Positive charged surface: 429.57	Negative charged surface: 148.49	Volume: 304.125
Hydrophobic surface: 523.495	Hydrophilic surface: 54.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02547000
OAKWOOD-ZINC02580990