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MMsINC code: MMs01342507

Type: Neutral
Formula: C₂₃H₂₄N₃O₃+

SMILES:

O(C(=O)c1c2c(nc3c1cccc3)CC[NH+](C2)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C23H23N3O3/c1-26-12-11-20-18(14-26)22(17-9-5-6-10-19(17)25-20)23(28)29-15-21(27)24-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.63 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -4.47947	SlogP: 1.81157	Reactive groups: 0

Topological Properties
Globularity: 0.0520696	Sterimol/B1: 2.41605	Sterimol/B2: 3.91643	Sterimol/B3: 4.33471
Sterimol/B4: 10.8639	Sterimol/L: 18.2567

Surface and Volume Properties
Accessible surface: 678.034	Positive charged surface: 459.618	Negative charged surface: 213.564	Volume: 382.5
Hydrophobic surface: 562.925	Hydrophilic surface: 115.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01342508
ENAMINE-ZINC03270912