MMsINC Database Search


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MMsINC code: MMs03019988

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O1CCN(CC1)CCCN1CC(c2c1cccc2)(C)c1ccccc1

InChI:

InChI=1/C22H28N2O/c1-22(19-8-3-2-4-9-19)18-24(21-11-6-5-10-20(21)22)13-7-12-23-14-16-25-17-15-23/h2-6,8-11H,7,12-18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.476 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -3.73153	SlogP: 3.5349	Reactive groups: 0

Topological Properties
Globularity: 0.154951	Sterimol/B1: 3.08125	Sterimol/B2: 4.85188	Sterimol/B3: 5.67641
Sterimol/B4: 6.5592	Sterimol/L: 14.849

Surface and Volume Properties
Accessible surface: 602.88	Positive charged surface: 450.145	Negative charged surface: 152.735	Volume: 352.625
Hydrophobic surface: 557.429	Hydrophilic surface: 45.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03019989
PUBCHEM-ZINC03604514