MMsINC Database Search


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MMsINC code: MMs01885258

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)c1cc2nc3c(nc2cc1)cccc3

InChI:

InChI=1/C19H19N3O/c23-19(20-14-6-2-1-3-7-14)13-10-11-17-18(12-13)22-16-9-5-4-8-15(16)21-17/h4-5,8-12,14H,1-3,6-7H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5595 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.11683	SlogP: 3.8455	Reactive groups: 0

Topological Properties
Globularity: 0.0239338	Sterimol/B1: 3.1092	Sterimol/B2: 3.36828	Sterimol/B3: 4.12204
Sterimol/B4: 4.4082	Sterimol/L: 18.8437

Surface and Volume Properties
Accessible surface: 560.719	Positive charged surface: 354.295	Negative charged surface: 206.424	Volume: 303.125
Hydrophobic surface: 475.004	Hydrophilic surface: 85.715

Pharmacophoric Properties
Hydrogen bond donors: 1	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.