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MMsINC code: MMs00927260

Type: Ionized
Formula: C₂₃H₂₅N₄O₂+

SMILES:

O(c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc1)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c28-23(18-26-14-16-27(17-15-26)22-8-4-5-13-24-22)25-19-9-11-21(12-10-19)29-20-6-2-1-3-7-20/h1-13H,14-18H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.115 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -4.16689	SlogP: 2.2175	Reactive groups: 0

Topological Properties
Globularity: 0.0321391	Sterimol/B1: 2.4729	Sterimol/B2: 3.59201	Sterimol/B3: 3.74262
Sterimol/B4: 7.1641	Sterimol/L: 22.1998

Surface and Volume Properties
Accessible surface: 706.368	Positive charged surface: 484.702	Negative charged surface: 221.667	Volume: 392
Hydrophobic surface: 625.081	Hydrophilic surface: 81.287

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:

MMs00927259
CHEMDIV-ZINC04111685