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MMsINC code: MMs01605725

Type: Neutral
Formula: C₂₄H₂₄N₃O₃+

SMILES:

O1CCN(CC1)C(=O)Cn1c2c([nH+]c1COc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C24H23N3O3/c28-24(26-11-13-29-14-12-26)16-27-22-8-4-3-7-21(22)25-23(27)17-30-20-10-9-18-5-1-2-6-19(18)15-20/h1-10,15H,11-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.912 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -5.56024	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.120945	Sterimol/B1: 3.93304	Sterimol/B2: 4.5739	Sterimol/B3: 6.70767
Sterimol/B4: 6.91556	Sterimol/L: 17.6652

Surface and Volume Properties
Accessible surface: 697.052	Positive charged surface: 461.864	Negative charged surface: 224.265	Volume: 392.25
Hydrophobic surface: 606.744	Hydrophilic surface: 90.308

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01605726
ENAMINE-ZINC05267151