MMsINC Database Search


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MMsINC code: MMs00818199

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C(N)C1CC[NH+](CC1)C\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H25N3O/c1-19(2)16-7-5-14(6-8-16)4-3-11-20-12-9-15(10-13-20)17(18)21/h3-8,15H,9-13H2,1-2H3,(H2,18,21)/p+1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.825 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.25259	SlogP: 0.546	Reactive groups: 0

Topological Properties
Globularity: 0.0348468	Sterimol/B1: 3.40031	Sterimol/B2: 4.01851	Sterimol/B3: 4.07557
Sterimol/B4: 4.42372	Sterimol/L: 18.3056

Surface and Volume Properties
Accessible surface: 581.399	Positive charged surface: 461.924	Negative charged surface: 119.474	Volume: 310.75
Hydrophobic surface: 448.242	Hydrophilic surface: 133.157

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

MMs00818198
CHEMBRIDGE-ZINC04980875