MMsINC Database Search


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MMsINC code: MMs03626013

Type: Neutral
Formula: C₁₇H₁₉N₄O+

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NCCC[n+]1cc[nH]c1

InChI:

InChI=1/C17H18N4O/c22-17(19-9-4-11-21-12-10-18-13-21)20-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H2,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8136 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -3.77602	SlogP: 2.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0218823	Sterimol/B1: 3.14768	Sterimol/B2: 3.35131	Sterimol/B3: 3.36346
Sterimol/B4: 6.90712	Sterimol/L: 18.4803

Surface and Volume Properties
Accessible surface: 571.116	Positive charged surface: 417.624	Negative charged surface: 143.135	Volume: 294
Hydrophobic surface: 409.424	Hydrophilic surface: 161.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.