MMsINC Database Search


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MMsINC code: MMs00845280

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H19N3O3/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-18-17-19-12-6-4-5-7-13(12)20-17/h4-9H,10H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8232 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.12182	SlogP: 3.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0511049	Sterimol/B1: 2.35125	Sterimol/B2: 3.83208	Sterimol/B3: 4.0713
Sterimol/B4: 9.50775	Sterimol/L: 18.0699

Surface and Volume Properties
Accessible surface: 597.982	Positive charged surface: 456.335	Negative charged surface: 141.647	Volume: 303
Hydrophobic surface: 496.548	Hydrophilic surface: 101.434

Pharmacophoric Properties
Hydrogen bond donors: 3	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.