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MMsINC code: MMs01044588

Type: Ionized
Formula: C₁₉H₂₂N₅O+

SMILES:

o1c(nnc1C[NH+]1CCN(CC1)c1ncccc1)-c1ccccc1C

InChI:

InChI=1/C19H21N5O/c1-15-6-2-3-7-16(15)19-22-21-18(25-19)14-23-10-12-24(13-11-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9611 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.42842	SlogP: 1.61152	Reactive groups: 0

Topological Properties
Globularity: 0.0766243	Sterimol/B1: 2.38511	Sterimol/B2: 3.81687	Sterimol/B3: 5.35931
Sterimol/B4: 5.38483	Sterimol/L: 18.695

Surface and Volume Properties
Accessible surface: 613.581	Positive charged surface: 422.435	Negative charged surface: 191.145	Volume: 339.25
Hydrophobic surface: 517.764	Hydrophilic surface: 95.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01044587
CHEMDIV-ZINC06823236