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MMsINC code: MMs01025783

Type: Ionized
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C18H21N5O2/c24-16(19-8-12-21-9-1-2-10-21)13-23-17-14(5-3-7-20-17)22-11-4-6-15(22)18(23)25/h3-7,11H,1-2,8-10,12-13H2,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1946 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -1.56896	SlogP: -0.3726	Reactive groups: 0

Topological Properties
Globularity: 0.0868802	Sterimol/B1: 2.32378	Sterimol/B2: 3.15257	Sterimol/B3: 5.73372
Sterimol/B4: 7.92632	Sterimol/L: 16.4137

Surface and Volume Properties
Accessible surface: 606.212	Positive charged surface: 428.403	Negative charged surface: 177.809	Volume: 331.125
Hydrophobic surface: 461.005	Hydrophilic surface: 145.207

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:

MMs01025782
CHEMDIV-ZINC06797283