MMsINC Database Search


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MMsINC code: MMs00820620

Type: Ionized
Formula: C₁₇H₂₄N₂O₂+2

SMILES:

O1C=C(C[NH+]2CC[NH+](CC2)CC)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C17H22N2O2/c1-3-18-6-8-19(9-7-18)11-14-12-21-16-5-4-13(2)10-15(16)17(14)20/h4-5,10,12H,3,6-9,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5301 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.18835	SlogP: -0.74268	Reactive groups: 1

Topological Properties
Globularity: 0.059207	Sterimol/B1: 2.17976	Sterimol/B2: 3.11682	Sterimol/B3: 3.93261
Sterimol/B4: 6.95036	Sterimol/L: 16.2937

Surface and Volume Properties
Accessible surface: 547.522	Positive charged surface: 400.315	Negative charged surface: 147.207	Volume: 299.125
Hydrophobic surface: 458.053	Hydrophilic surface: 89.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00820619
CHEMBRIDGE-ZINC04988157