MMsINC Database Search


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MMsINC code: MMs00858444

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C21H25N3O3/c1-6-13(2)22-21-15-9-7-8-10-16(15)23-20(24-21)14-11-17(25-3)19(27-5)18(12-14)26-4/h7-13H,6H2,1-5H3,(H,22,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9968 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -5.93513	SlogP: 4.533	Reactive groups: 0

Topological Properties
Globularity: 0.0600502	Sterimol/B1: 2.10751	Sterimol/B2: 4.07625	Sterimol/B3: 5.50885
Sterimol/B4: 9.37261	Sterimol/L: 15.3636

Surface and Volume Properties
Accessible surface: 651.821	Positive charged surface: 483.575	Negative charged surface: 156.827	Volume: 366.375
Hydrophobic surface: 561.661	Hydrophilic surface: 90.16

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