MMsINC Database Search


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MMsINC code: MMs01060008

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(CC)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O/c1-5-15(2)23-22(25)19-11-12-21-20(13-19)16(3)17(4)24(21)14-18-9-7-6-8-10-18/h6-13,15H,5,14H2,1-4H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6024 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.81287	SlogP: 5.10114	Reactive groups: 0

Topological Properties
Globularity: 0.0859168	Sterimol/B1: 2.13835	Sterimol/B2: 5.42844	Sterimol/B3: 5.93739
Sterimol/B4: 6.40126	Sterimol/L: 16.6796

Surface and Volume Properties
Accessible surface: 622.318	Positive charged surface: 380.841	Negative charged surface: 236.055	Volume: 356.125
Hydrophobic surface: 535.53	Hydrophilic surface: 86.788

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

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Ions/Tautomers related molecules: no related molecules available.