MMsINC Database Search


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MMsINC code: MMs02653163

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=CC=C2)c1NC(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=306.584 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.05535	SlogP: 3.9867	Reactive groups: 0

Topological Properties
Globularity: 0.0689274	Sterimol/B1: 2.39005	Sterimol/B2: 4.21328	Sterimol/B3: 4.69144
Sterimol/B4: 6.86658	Sterimol/L: 15.2903

Surface and Volume Properties
Accessible surface: 525.232	Positive charged surface: 332.075	Negative charged surface: 193.157	Volume: 294.375
Hydrophobic surface: 406.568	Hydrophilic surface: 118.664

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.