MMsINC Database Search


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MMsINC code: MMs00195877

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CCC)cccc2)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H24N2O4/c1-3-7-20-22-18-10-4-5-11-19(18)23(20)13-16(24)14-27-17-9-6-8-15(12-17)21(25)26-2/h4-6,8-12,16,24H,3,7,13-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.645 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.43178	SlogP: 3.48167	Reactive groups: 0

Topological Properties
Globularity: 0.0644968	Sterimol/B1: 2.1754	Sterimol/B2: 3.70012	Sterimol/B3: 4.71118
Sterimol/B4: 10.3479	Sterimol/L: 19.6699

Surface and Volume Properties
Accessible surface: 672.616	Positive charged surface: 444.415	Negative charged surface: 228.201	Volume: 362.375
Hydrophobic surface: 547.754	Hydrophilic surface: 124.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.