MMsINC Database Search


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MMsINC code: MMs03215556

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[n+]1(cc2c(cc1)c(c1[nH]c3c(c1c2C)cc(N)cc3)C)C

InChI:

InChI=1/C18H17N3/c1-10-15-9-21(3)7-6-13(15)11(2)18-17(10)14-8-12(19)4-5-16(14)20-18/h4-9H,19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6648 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -4.36609	SlogP: 3.85704	Reactive groups: 0

Topological Properties
Globularity: 0.0101536	Sterimol/B1: 2.01934	Sterimol/B2: 2.51252	Sterimol/B3: 2.52107
Sterimol/B4: 7.73482	Sterimol/L: 14.9488

Surface and Volume Properties
Accessible surface: 503.272	Positive charged surface: 341.468	Negative charged surface: 138.712	Volume: 281.75
Hydrophobic surface: 374.716	Hydrophilic surface: 128.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.