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MMsINC code: MMs02899027

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2ccccc2OCCC)c2c(n1)cccc2

InChI:

InChI=1/C23H28N4O2/c1-2-15-29-21-10-6-5-9-20(21)25-23-18-7-3-4-8-19(18)24-22(26-23)11-12-27-13-16-28-17-14-27/h3-10H,2,11-17H2,1H3,(H,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6909 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.67719	SlogP: 2.61977	Reactive groups: 0

Topological Properties
Globularity: 0.0832544	Sterimol/B1: 2.51738	Sterimol/B2: 5.89092	Sterimol/B3: 6.12252
Sterimol/B4: 7.82237	Sterimol/L: 19.291

Surface and Volume Properties
Accessible surface: 730.641	Positive charged surface: 532.829	Negative charged surface: 192.121	Volume: 400.25
Hydrophobic surface: 634.988	Hydrophilic surface: 95.653

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02899026
PUBCHEM-ZINC02548080