MMsINC Database Search


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MMsINC code: MMs00245569

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)CCc1ccccc1)cc(cc2)CC

InChI:

InChI=1/C23H26N2O2/c1-3-17-10-11-21-19(14-17)15-20(23(27)24-21)16-25(22(26)4-2)13-12-18-8-6-5-7-9-18/h5-11,14-15H,3-4,12-13,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1859 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.319	SlogP: 4.06574	Reactive groups: 0

Topological Properties
Globularity: 0.0675957	Sterimol/B1: 2.3783	Sterimol/B2: 5.37053	Sterimol/B3: 5.43678
Sterimol/B4: 6.50212	Sterimol/L: 18.2777

Surface and Volume Properties
Accessible surface: 652.142	Positive charged surface: 414.352	Negative charged surface: 237.79	Volume: 372.875
Hydrophobic surface: 524.211	Hydrophilic surface: 127.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.