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MMsINC code: MMs03029585

Type: Ionized
Formula: C₂₄H₂₆N₃O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)C(C(=O)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-25-15-17-26(18-16-25)24(29)22(19-9-4-2-5-10-19)27-14-8-13-21(27)23(28)20-11-6-3-7-12-20/h2-14,22H,15-18H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.841 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -3.80466	SlogP: 1.7609	Reactive groups: 0

Topological Properties
Globularity: 0.119406	Sterimol/B1: 2.51505	Sterimol/B2: 3.71436	Sterimol/B3: 4.49844
Sterimol/B4: 9.08188	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 663.262	Positive charged surface: 446.477	Negative charged surface: 216.785	Volume: 399.5
Hydrophobic surface: 573.341	Hydrophilic surface: 89.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03029584
PUBCHEM-ZINC03635573