MMsINC Database Search


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MMsINC code: MMs03899007

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

OC(C)c1nc2c(n1CC(=O)c1cc(n(CC=C)c1C)C)cccc2

InChI:

InChI=1/C20H23N3O2/c1-5-10-22-13(2)11-16(14(22)3)19(25)12-23-18-9-7-6-8-17(18)21-20(23)15(4)24/h5-9,11,15,24H,1,10,12H2,2-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3985 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.18813	SlogP: 4.20514	Reactive groups: 0

Topological Properties
Globularity: 0.147624	Sterimol/B1: 2.27662	Sterimol/B2: 4.82524	Sterimol/B3: 6.55039
Sterimol/B4: 6.56723	Sterimol/L: 15.6631

Surface and Volume Properties
Accessible surface: 612.454	Positive charged surface: 367.202	Negative charged surface: 245.252	Volume: 345
Hydrophobic surface: 455.057	Hydrophilic surface: 157.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.