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MMsINC code: MMs01935987

Type: Ionized
Formula: C₁₉H₂₆N₅O+

SMILES:

O(C)c1ccc(-n2c3ncnc(NCC[NH+](C)C)c3c(C)c2C)cc1

InChI:

InChI=1/C19H25N5O/c1-13-14(2)24(15-6-8-16(25-5)9-7-15)19-17(13)18(21-12-22-19)20-10-11-23(3)4/h6-9,12H,10-11H2,1-5H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.595 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.03803	SlogP: 1.60234	Reactive groups: 0

Topological Properties
Globularity: 0.022752	Sterimol/B1: 2.4185	Sterimol/B2: 2.79156	Sterimol/B3: 3.44913
Sterimol/B4: 7.79727	Sterimol/L: 20.6854

Surface and Volume Properties
Accessible surface: 642.285	Positive charged surface: 514.455	Negative charged surface: 122.189	Volume: 352.25
Hydrophobic surface: 510.809	Hydrophilic surface: 131.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01935986
IBS-ZINC05268640