MMsINC Database Search


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MMsINC code: MMs02029090

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C18H19N3O2/c1-13-8-10-21-12-15(20-17(21)11-13)7-9-19-18(22)14-3-5-16(23-2)6-4-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4407 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.12492	SlogP: 2.75177	Reactive groups: 0

Topological Properties
Globularity: 0.0185321	Sterimol/B1: 2.566	Sterimol/B2: 3.08623	Sterimol/B3: 3.48428
Sterimol/B4: 5.20408	Sterimol/L: 20.9883

Surface and Volume Properties
Accessible surface: 595.282	Positive charged surface: 388.004	Negative charged surface: 207.277	Volume: 305.875
Hydrophobic surface: 512.241	Hydrophilic surface: 83.041

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.