MMsINC Database Search


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MMsINC code: MMs00690885

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(CC)c1ccccc1N1CCN(CC1)Cc1cc(C)c(OC)cc1C

InChI:

InChI=1/C22H30N2O2/c1-5-26-21-9-7-6-8-20(21)24-12-10-23(11-13-24)16-19-14-18(3)22(25-4)15-17(19)2/h6-9,14-15H,5,10-13,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.192 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -4.18928	SlogP: 4.29934	Reactive groups: 0

Topological Properties
Globularity: 0.109768	Sterimol/B1: 2.20543	Sterimol/B2: 4.11836	Sterimol/B3: 4.21471
Sterimol/B4: 8.35126	Sterimol/L: 17.5348

Surface and Volume Properties
Accessible surface: 670.441	Positive charged surface: 512.905	Negative charged surface: 157.536	Volume: 373.875
Hydrophobic surface: 622.944	Hydrophilic surface: 47.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00690886
CHEMBRIDGE-ZINC01227015