MMsINC Database Search


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MMsINC code: MMs00323933

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O1CCN(CC1)c1c2c(c3nc4c(nc3c1)cccc4)cccc2

InChI:

InChI=1/C20H17N3O/c1-2-6-15-14(5-1)19(23-9-11-24-12-10-23)13-18-20(15)22-17-8-4-3-7-16(17)21-18/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.278 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.59633	SlogP: 3.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0563066	Sterimol/B1: 2.90832	Sterimol/B2: 3.56344	Sterimol/B3: 3.58993
Sterimol/B4: 8.55398	Sterimol/L: 15.0383

Surface and Volume Properties
Accessible surface: 548.318	Positive charged surface: 359.114	Negative charged surface: 179.271	Volume: 306.375
Hydrophobic surface: 477.567	Hydrophilic surface: 70.751

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