MMsINC Database Search


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MMsINC code: MMs02696941

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

OC(CNc1nc2c(n1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C17H19N3O/c1-13(21)11-18-17-19-15-9-5-6-10-16(15)20(17)12-14-7-3-2-4-8-14/h2-10,13,21H,11-12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5237 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.98936	SlogP: 3.1437	Reactive groups: 0

Topological Properties
Globularity: 0.104735	Sterimol/B1: 2.57172	Sterimol/B2: 4.32828	Sterimol/B3: 5.56826
Sterimol/B4: 6.63875	Sterimol/L: 13.9137

Surface and Volume Properties
Accessible surface: 537.655	Positive charged surface: 330.098	Negative charged surface: 207.556	Volume: 289
Hydrophobic surface: 427.836	Hydrophilic surface: 109.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.