MMsINC Database Search


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MMsINC code: MMs00246912

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1c2c(N(CC(=O)Nc3cc(OC)c(OC)cc3)C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C21H24N2O5/c1-5-16-21(25)23(15-10-13(2)6-8-17(15)28-16)12-20(24)22-14-7-9-18(26-3)19(11-14)27-4/h6-11,16H,5,12H2,1-4H3,(H,22,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.988 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.78029	SlogP: 3.15492	Reactive groups: 0

Topological Properties
Globularity: 0.117248	Sterimol/B1: 2.17793	Sterimol/B2: 3.23057	Sterimol/B3: 5.3143
Sterimol/B4: 9.28688	Sterimol/L: 15.6278

Surface and Volume Properties
Accessible surface: 661.997	Positive charged surface: 476.106	Negative charged surface: 185.891	Volume: 365.375
Hydrophobic surface: 541.697	Hydrophilic surface: 120.3

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.