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MMsINC code: MMs03366923

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(ccc2O)C)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-15-6-7-19(26)18(14-15)23-21-16-4-2-3-5-17(16)22-20(24-21)8-9-25-10-12-27-13-11-25/h2-7,14,26H,8-13H2,1H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2557 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.2098	SlogP: 1.84499	Reactive groups: 0

Topological Properties
Globularity: 0.0807197	Sterimol/B1: 2.49407	Sterimol/B2: 2.51442	Sterimol/B3: 5.29218
Sterimol/B4: 11.8693	Sterimol/L: 16.243

Surface and Volume Properties
Accessible surface: 660.356	Positive charged surface: 472.769	Negative charged surface: 182.551	Volume: 364.5
Hydrophobic surface: 548.196	Hydrophilic surface: 112.16

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:

MMs03366922
PUBCHEM-ZINC05738072