MMsINC Database Search


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MMsINC code: MMs01210185

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O=C(NC(CC)C)c1n(c2c(CCCC2)c1C)Cc1ccccc1C

InChI:

InChI=1/C22H30N2O/c1-5-16(3)23-22(25)21-17(4)19-12-8-9-13-20(19)24(21)14-18-11-7-6-10-15(18)2/h6-7,10-11,16H,5,8-9,12-14H2,1-4H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3269 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -4.36845	SlogP: 4.82668	Reactive groups: 0

Topological Properties
Globularity: 0.126302	Sterimol/B1: 3.15874	Sterimol/B2: 3.8729	Sterimol/B3: 4.80428
Sterimol/B4: 7.90035	Sterimol/L: 13.8782

Surface and Volume Properties
Accessible surface: 601.13	Positive charged surface: 418.56	Negative charged surface: 182.57	Volume: 363.875
Hydrophobic surface: 524.896	Hydrophilic surface: 76.234

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.