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MMsINC code: MMs02865409

Type: Ionized
Formula: C₁₉H₂₀N₄O+2

SMILES:

O=C(Nc1ccc(cc1)C[NH3+])c1cc2c(cc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3959 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -5.30177	SlogP: 0.5648	Reactive groups: 0

Topological Properties
Globularity: 0.0229463	Sterimol/B1: 2.17116	Sterimol/B2: 3.064	Sterimol/B3: 4.02097
Sterimol/B4: 5.26349	Sterimol/L: 20.4148

Surface and Volume Properties
Accessible surface: 604.535	Positive charged surface: 401.538	Negative charged surface: 191.75	Volume: 320.875
Hydrophobic surface: 364.975	Hydrophilic surface: 239.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs02865408
PUBCHEM-ZINC02047485