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CHEMDIV-ZINC04169094

MMsINC code: MMs00930420

Type: Neutral
Formula: C₂₂H₃₂N₂O

SMILES:

OC(CN1CCCCC1C)Cn1c2CCCCc2c2cc(ccc12)C

InChI:

InChI=1/C22H32N2O/c1-16-10-11-22-20(13-16)19-8-3-4-9-21(19)24(22)15-18(25)14-23-12-6-5-7-17(23)2/h10-11,13,17-18,25H,3-9,12,14-15H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3751 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.90823	SlogP: 4.33016	Reactive groups: 0

Topological Properties
Globularity: 0.0866689	Sterimol/B1: 2.37693	Sterimol/B2: 3.06302	Sterimol/B3: 4.55805
Sterimol/B4: 9.96201	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 624.88	Positive charged surface: 470.228	Negative charged surface: 148.863	Volume: 365.625
Hydrophobic surface: 586.37	Hydrophilic surface: 38.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00930421
CHEMDIV-ZINC04169094