MMsINC Database Search


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MMsINC code: MMs03372534

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2ccc(O)cc2)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O2/c25-16-7-5-15(6-8-16)21-20-17-3-1-2-4-18(17)22-19(23-20)9-10-24-11-13-26-14-12-24/h1-8,25H,9-14H2,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9207 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.73588	SlogP: 1.53657	Reactive groups: 0

Topological Properties
Globularity: 0.0670637	Sterimol/B1: 3.27602	Sterimol/B2: 3.41813	Sterimol/B3: 3.42206
Sterimol/B4: 11.4445	Sterimol/L: 14.9154

Surface and Volume Properties
Accessible surface: 636.267	Positive charged surface: 444.944	Negative charged surface: 186.12	Volume: 346.125
Hydrophobic surface: 512.969	Hydrophilic surface: 123.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03372533
PUBCHEM-ZINC05757285