MMsINC Database Search


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MMsINC code: MMs01047008

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1ccc(cc1)CC(OCC)=O)cccc2

InChI:

InChI=1/C21H24N2O4/c1-3-17-14-23(18-7-5-6-8-19(18)27-17)21(25)22-16-11-9-15(10-12-16)13-20(24)26-4-2/h5-12,17H,3-4,13-14H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7031 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.64467	SlogP: 4.00167	Reactive groups: 1

Topological Properties
Globularity: 0.0268842	Sterimol/B1: 2.34872	Sterimol/B2: 3.0504	Sterimol/B3: 3.85602
Sterimol/B4: 8.49731	Sterimol/L: 20.0058

Surface and Volume Properties
Accessible surface: 678.249	Positive charged surface: 460.151	Negative charged surface: 218.098	Volume: 360
Hydrophobic surface: 567.369	Hydrophilic surface: 110.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.