MMsINC Database Search


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MMsINC code: MMs02802818

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(N(C=O)c2n3c(nc2C(C)C)C=CC=C3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.608 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.51053	SlogP: 3.8071	Reactive groups: 0

Topological Properties
Globularity: 0.15782	Sterimol/B1: 2.19218	Sterimol/B2: 3.16758	Sterimol/B3: 6.50135
Sterimol/B4: 8.27034	Sterimol/L: 14.8839

Surface and Volume Properties
Accessible surface: 550.098	Positive charged surface: 354.73	Negative charged surface: 195.368	Volume: 308.5
Hydrophobic surface: 445.428	Hydrophilic surface: 104.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.