MMsINC Database Search


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MMsINC code: MMs01801128

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C18H21N3O3/c1-6-12-10(2)21-18(20)13(9-19)16(12)11-7-14(22-3)17(24-5)15(8-11)23-4/h7-8H,6H2,1-5H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.847 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.07641	SlogP: 3.09907	Reactive groups: 0

Topological Properties
Globularity: 0.261009	Sterimol/B1: 2.13251	Sterimol/B2: 4.57328	Sterimol/B3: 6.21955
Sterimol/B4: 6.81989	Sterimol/L: 14.6329

Surface and Volume Properties
Accessible surface: 574.575	Positive charged surface: 439.3	Negative charged surface: 134.332	Volume: 319.75
Hydrophobic surface: 402.533	Hydrophilic surface: 172.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.