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MMsINC code: MMs00895735

Type: Ionized
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC[NH+](CC)CC)ccc1

InChI:

InChI=1/C22H26N4O3/c1-4-25(5-2)14-13-23-21(27)20-18-11-6-7-12-19(18)22(28)26(24-20)16-9-8-10-17(15-16)29-3/h6-12,15H,4-5,13-14H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.278 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.66019	SlogP: 1.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0291438	Sterimol/B1: 2.79128	Sterimol/B2: 3.95247	Sterimol/B3: 4.98257
Sterimol/B4: 10.5071	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 711.773	Positive charged surface: 490.157	Negative charged surface: 221.616	Volume: 395
Hydrophobic surface: 566.963	Hydrophilic surface: 144.81

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:

MMs00895734
CHEMDIV-ZINC02941763