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MMsINC code: MMs00982840

Type: Ionized
Formula: C₂₃H₃₄N₃O₂+

SMILES:

o1c(nc(C[NH+]2CCC(CC2)C(=O)NCCCC)c1C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H33N3O2/c1-4-6-13-24-22(27)19-11-14-26(15-12-19)16-21-17(3)28-23(25-21)20-9-7-18(5-2)8-10-20/h7-10,19H,4-6,11-16H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5674 kcal/mol

Physical Properties
Molecular Weight: 384.544 g/mol	logS: -5.71321	SlogP: 3.18999	Reactive groups: 0

Topological Properties
Globularity: 0.0357361	Sterimol/B1: 2.19573	Sterimol/B2: 3.4514	Sterimol/B3: 3.60954
Sterimol/B4: 10.5666	Sterimol/L: 20.4014

Surface and Volume Properties
Accessible surface: 752.632	Positive charged surface: 558.027	Negative charged surface: 194.605	Volume: 411.25
Hydrophobic surface: 627.385	Hydrophilic surface: 125.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00982839
CHEMDIV-ZINC05043678