MMsINC Database Search


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MMsINC code: MMs00179695

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1C1n2nc(cc2-c2c(N1)c(ccc2)C)C

InChI:

InChI=1/C21H23N3O3/c1-12-7-6-8-14-16-9-13(2)23-24(16)21(22-20(12)14)15-10-18(26-4)19(27-5)11-17(15)25-3/h6-11,21-22H,1-5H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.263 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.32904	SlogP: 4.26064	Reactive groups: 0

Topological Properties
Globularity: 0.210859	Sterimol/B1: 2.24592	Sterimol/B2: 3.69074	Sterimol/B3: 6.28694
Sterimol/B4: 9.79852	Sterimol/L: 16.3201

Surface and Volume Properties
Accessible surface: 638.137	Positive charged surface: 477.63	Negative charged surface: 160.506	Volume: 355.75
Hydrophobic surface: 603.002	Hydrophilic surface: 35.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.