MMsINC Database Search


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MMsINC code: MMs00757084

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O2/c1-2-3-14-25-18-10-8-16(9-11-18)21(24)22-13-12-17-15-23-20-7-5-4-6-19(17)20/h4-11,15,23H,2-3,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0349 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.74486	SlogP: 4.31927	Reactive groups: 0

Topological Properties
Globularity: 0.0427487	Sterimol/B1: 2.459	Sterimol/B2: 4.6209	Sterimol/B3: 4.73098
Sterimol/B4: 6.40576	Sterimol/L: 21.8735

Surface and Volume Properties
Accessible surface: 661.926	Positive charged surface: 425.886	Negative charged surface: 231.444	Volume: 345.875
Hydrophobic surface: 541.06	Hydrophilic surface: 120.866

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.