MMsINC Database Search


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MMsINC code: MMs00173736

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1CCC)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H24N2O4/c1-3-6-20-22-18-7-4-5-8-19(18)23(20)13-16(24)14-27-17-11-9-15(10-12-17)21(25)26-2/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5066 kcal/mol

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

Topological Properties
Globularity: 0.0515952	Sterimol/B1: 2.15129	Sterimol/B2: 3.72001	Sterimol/B3: 4.24484
Sterimol/B4: 10.1717	Sterimol/L: 19.7049

Surface and Volume Properties
Accessible surface: 668.864	Positive charged surface: 439.44	Negative charged surface: 229.425	Volume: 363
Hydrophobic surface: 544.676	Hydrophilic surface: 124.188

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.