MMsINC Database Search


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MMsINC code: MMs00957938

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H26N2O/c1-16-15-18-7-5-6-8-20(18)24(16)14-13-23-21(25)17-9-11-19(12-10-17)22(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4028 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.84223	SlogP: 4.94362	Reactive groups: 0

Topological Properties
Globularity: 0.0483827	Sterimol/B1: 2.20139	Sterimol/B2: 3.52374	Sterimol/B3: 4.49991
Sterimol/B4: 8.39636	Sterimol/L: 19.1129

Surface and Volume Properties
Accessible surface: 634.743	Positive charged surface: 381.635	Negative charged surface: 247.544	Volume: 356.75
Hydrophobic surface: 537.467	Hydrophilic surface: 97.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.