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MMsINC code: MMs02401949

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

OCCCCN1CC(N(CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H30N2O/c1-19-18-23(14-8-9-17-25)15-16-24(19)22(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22,25H,8-9,14-18H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.43 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -3.59917	SlogP: 3.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0887374	Sterimol/B1: 2.4184	Sterimol/B2: 3.0478	Sterimol/B3: 5.01804
Sterimol/B4: 9.30178	Sterimol/L: 17.5298

Surface and Volume Properties
Accessible surface: 618.225	Positive charged surface: 448.623	Negative charged surface: 169.601	Volume: 362
Hydrophobic surface: 548.897	Hydrophilic surface: 69.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02401950
NCID-ZINC04769213