MMsINC Database Search


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MMsINC code: MMs02395229

Type: Neutral
Formula: C₁₈H₁₆N₃O+

SMILES:

[o+]1c2cc(N)c3c(c2nc2c1cc(N(C)C)cc2)cccc3

InChI:

InChI=1/C18H16N3O/c1-21(2)11-7-8-15-16(9-11)22-17-10-14(19)12-5-3-4-6-13(12)18(17)20-15/h3-10H,19H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.798 kcal/mol

Physical Properties
Molecular Weight: 290.346 g/mol	logS: -5.15677	SlogP: 4.0635	Reactive groups: 0

Topological Properties
Globularity: 0.00497609	Sterimol/B1: 2.37555	Sterimol/B2: 2.51316	Sterimol/B3: 3.95512
Sterimol/B4: 5.8191	Sterimol/L: 16.3117

Surface and Volume Properties
Accessible surface: 519.425	Positive charged surface: 356.235	Negative charged surface: 153.118	Volume: 283.875
Hydrophobic surface: 421.56	Hydrophilic surface: 97.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.