MMsINC Database Search


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MMsINC code: MMs02167750

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC(=O)N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)CC(O)=O

InChI:

InChI=1/C21H22N2O4/c24-19(13-27-14-20(25)26)22-9-11-23(12-10-22)21-17-7-3-1-5-15(17)16-6-2-4-8-18(16)21/h1-8,21H,9-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.477 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.15901	SlogP: 2.0973	Reactive groups: 0

Topological Properties
Globularity: 0.16832	Sterimol/B1: 2.32912	Sterimol/B2: 3.47633	Sterimol/B3: 6.78696
Sterimol/B4: 7.7369	Sterimol/L: 17.2563

Surface and Volume Properties
Accessible surface: 625.519	Positive charged surface: 399.995	Negative charged surface: 219.124	Volume: 348.125
Hydrophobic surface: 476.672	Hydrophilic surface: 148.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.