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MMsINC code: MMs00332435

Type: Ionized
Formula: C₂₂H₂₇N₆O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1nnnn1Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C22H26N6O/c1-17-7-5-6-10-20(17)22(29)23-19-11-13-27(14-12-19)16-21-24-25-26-28(21)15-18-8-3-2-4-9-18/h2-10,19H,11-16H2,1H3,(H,23,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.15 kcal/mol

Physical Properties
Molecular Weight: 391.499 g/mol	logS: -3.64302	SlogP: 1.53992	Reactive groups: 0

Topological Properties
Globularity: 0.117697	Sterimol/B1: 2.95449	Sterimol/B2: 3.2203	Sterimol/B3: 5.73114
Sterimol/B4: 7.28911	Sterimol/L: 16.9976

Surface and Volume Properties
Accessible surface: 641.795	Positive charged surface: 402.515	Negative charged surface: 205.645	Volume: 395
Hydrophobic surface: 542.828	Hydrophilic surface: 98.967

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:

MMs00332434
ASINEX-ZINC04388903