MMsINC Database Search


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MMsINC code: MMs03201339

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C(=O)c1ccc(cc1)-c1cc(nc(N)c1C#N)CC(C)C)C

InChI:

InChI=1/C18H19N3O2/c1-11(2)8-14-9-15(16(10-19)17(20)21-14)12-4-6-13(7-5-12)18(22)23-3/h4-7,9,11H,8H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4994 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.86352	SlogP: 3.18755	Reactive groups: 0

Topological Properties
Globularity: 0.0448345	Sterimol/B1: 2.44382	Sterimol/B2: 2.99258	Sterimol/B3: 4.00102
Sterimol/B4: 7.82493	Sterimol/L: 17.1332

Surface and Volume Properties
Accessible surface: 579.532	Positive charged surface: 386.779	Negative charged surface: 189.236	Volume: 307.875
Hydrophobic surface: 373.717	Hydrophilic surface: 205.815

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.