MMsINC Database Search


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MMsINC code: MMs00911051

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)CC)C(CC1)(C(=O)NC1CCCCCC1)C

InChI:

InChI=1/C22H32N2O2/c1-3-17-10-12-18(13-11-17)16-24-20(25)14-15-22(24,2)21(26)23-19-8-6-4-5-7-9-19/h10-13,19H,3-9,14-16H2,1-2H3,(H,23,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3422 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -5.13283	SlogP: 4.23547	Reactive groups: 0

Topological Properties
Globularity: 0.0880696	Sterimol/B1: 2.77766	Sterimol/B2: 3.68768	Sterimol/B3: 4.98032
Sterimol/B4: 7.34236	Sterimol/L: 18.4271

Surface and Volume Properties
Accessible surface: 631.766	Positive charged surface: 437.475	Negative charged surface: 194.291	Volume: 373.625
Hydrophobic surface: 541.755	Hydrophilic surface: 90.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.