MMsINC Database Search


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MMsINC code: MMs02655437

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCC(C)C)CC(c1cc(ccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H26N2O/c1-15(2)13-24-22(25)12-19(17-8-6-7-16(3)11-17)20-14-23-21-10-5-4-9-18(20)21/h4-11,14-15,19,23H,12-13H2,1-3H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5362 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.61143	SlogP: 4.77052	Reactive groups: 0

Topological Properties
Globularity: 0.157793	Sterimol/B1: 2.29357	Sterimol/B2: 3.10786	Sterimol/B3: 5.8914
Sterimol/B4: 9.0188	Sterimol/L: 16.9006

Surface and Volume Properties
Accessible surface: 645.442	Positive charged surface: 412.257	Negative charged surface: 228.831	Volume: 352.875
Hydrophobic surface: 532.332	Hydrophilic surface: 113.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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.