MMsINC Database Search


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MMsINC code: MMs03352264

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2c(OC1)cc1c(C(n3c4c(cc(OC)cc4)cc3)N(CC1)C)c2OC

InChI:

InChI=1/C21H22N2O4/c1-22-8-6-14-11-17-19(27-12-26-17)20(25-3)18(14)21(22)23-9-7-13-10-15(24-2)4-5-16(13)23/h4-5,7,9-11,21H,6,8,12H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.054 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.35504	SlogP: 3.51747	Reactive groups: 0

Topological Properties
Globularity: 0.440232	Sterimol/B1: 2.15314	Sterimol/B2: 4.6574	Sterimol/B3: 5.34778
Sterimol/B4: 9.3551	Sterimol/L: 13.6488

Surface and Volume Properties
Accessible surface: 581.975	Positive charged surface: 455.897	Negative charged surface: 121.327	Volume: 345.625
Hydrophobic surface: 514.095	Hydrophilic surface: 67.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.