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MMsINC code: MMs01718258

Type: Ionized
Formula: C₂₃H₂₆N₅O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C23H25N5O2/c29-22(17-27-13-15-28(16-14-27)23-24-11-4-12-25-23)26-20-7-9-21(10-8-20)30-18-19-5-2-1-3-6-19/h1-12H,13-18H2,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9299 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -4.65394	SlogP: 1.6656	Reactive groups: 0

Topological Properties
Globularity: 0.0244109	Sterimol/B1: 2.89661	Sterimol/B2: 3.6935	Sterimol/B3: 4.46255
Sterimol/B4: 5.55888	Sterimol/L: 24.7998

Surface and Volume Properties
Accessible surface: 735.434	Positive charged surface: 526.957	Negative charged surface: 208.477	Volume: 405.875
Hydrophobic surface: 634.667	Hydrophilic surface: 100.767

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:

MMs01718257
ENAMINE-ZINC07002198