MMsINC Database Search


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MMsINC code: MMs01129513

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CCC)Cc1cc(ccc1)C

InChI:

InChI=1/C19H23N3O2/c1-3-5-18(23)22-9-8-16-15(12-22)19(24)21-17(20-16)11-14-7-4-6-13(2)10-14/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0863 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.09997	SlogP: 2.35229	Reactive groups: 0

Topological Properties
Globularity: 0.0836355	Sterimol/B1: 3.76974	Sterimol/B2: 4.37068	Sterimol/B3: 4.71756
Sterimol/B4: 4.86146	Sterimol/L: 17.8902

Surface and Volume Properties
Accessible surface: 599.473	Positive charged surface: 426.011	Negative charged surface: 173.462	Volume: 326.375
Hydrophobic surface: 472.868	Hydrophilic surface: 126.605

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.