MMsINC Database Search


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MMsINC code: MMs03803413

Type: Neutral
Formula: C₂₁H₂₇N₃O₅

SMILES:

O(C)c1cc(OC)ccc1N1CCN(CC1)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C21H27N3O5/c1-26-16-5-6-19(20(14-16)29-4)23-7-9-24(10-8-23)21(25)22-15-11-17(27-2)13-18(12-15)28-3/h5-6,11-14H,7-10H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.459 kcal/mol

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -3.39431	SlogP: 3.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0557802	Sterimol/B1: 2.03518	Sterimol/B2: 2.72331	Sterimol/B3: 5.37396
Sterimol/B4: 8.52167	Sterimol/L: 19.9806

Surface and Volume Properties
Accessible surface: 705.825	Positive charged surface: 584.09	Negative charged surface: 121.735	Volume: 386.5
Hydrophobic surface: 625.837	Hydrophilic surface: 79.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.