MMsINC Database Search


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MMsINC code: MMs00980586

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1N=C(CC1C(=O)Nc1ccc(cc1)CC)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H24N2O5/c1-5-13-6-8-15(9-7-13)22-21(24)19-12-16(23-28-19)14-10-17(25-2)20(27-4)18(11-14)26-3/h6-11,19H,5,12H2,1-4H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.636 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.08481	SlogP: 3.40647	Reactive groups: 0

Topological Properties
Globularity: 0.132699	Sterimol/B1: 3.40392	Sterimol/B2: 4.89258	Sterimol/B3: 5.76129
Sterimol/B4: 5.77209	Sterimol/L: 18.3181

Surface and Volume Properties
Accessible surface: 684.817	Positive charged surface: 499.059	Negative charged surface: 185.758	Volume: 371
Hydrophobic surface: 559.509	Hydrophilic surface: 125.308

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.