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MMsINC code: MMs01976129

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(c1cc2c(nc(C)c(CN3CCCCC3)c2O)cc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-16-20(15-24-12-6-3-7-13-24)22(25)19-14-18(10-11-21(19)23-16)26-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4181 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.33317	SlogP: 5.29342	Reactive groups: 0

Topological Properties
Globularity: 0.0859411	Sterimol/B1: 2.46208	Sterimol/B2: 2.71164	Sterimol/B3: 5.38921
Sterimol/B4: 7.75078	Sterimol/L: 17.1968

Surface and Volume Properties
Accessible surface: 623.285	Positive charged surface: 421.745	Negative charged surface: 196.435	Volume: 352
Hydrophobic surface: 569.316	Hydrophilic surface: 53.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01976130
IFLAB-ZINC00150215