MMsINC Database Search


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MMsINC code: MMs01271592

Type: Neutral
Formula: C₂₁H₂₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCC(N(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O5/c1-23(2)17(14-7-9-16(25-3)10-8-14)13-22-21(24)15-11-18(26-4)20(28-6)19(12-15)27-5/h7-12,17H,13H2,1-6H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.627 kcal/mol

Physical Properties
Molecular Weight: 388.464 g/mol	logS: -3.39832	SlogP: 2.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0581414	Sterimol/B1: 2.48069	Sterimol/B2: 5.43071	Sterimol/B3: 6.1291
Sterimol/B4: 6.48156	Sterimol/L: 20.4974

Surface and Volume Properties
Accessible surface: 681.609	Positive charged surface: 547.148	Negative charged surface: 134.461	Volume: 381.75
Hydrophobic surface: 613.767	Hydrophilic surface: 67.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs01271593
ENAMINE-ZINC02645135