MMsINC Database Search


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MMsINC code: MMs00107501

Type: Neutral
Formula: C₂₂H₂₈N₂O

SMILES:

O=C(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C

InChI:

InChI=1/C22H28N2O/c1-15(25)23-12-13-24-20-11-10-17(16-6-3-2-4-7-16)14-19(20)18-8-5-9-21(23)22(18)24/h10-11,14,16,21H,2-9,12-13H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1743 kcal/mol

Physical Properties
Molecular Weight: 336.479 g/mol	logS: -5.45344	SlogP: 5.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0562065	Sterimol/B1: 2.79467	Sterimol/B2: 2.95588	Sterimol/B3: 4.49086
Sterimol/B4: 7.00069	Sterimol/L: 17.6623

Surface and Volume Properties
Accessible surface: 595.522	Positive charged surface: 447.81	Negative charged surface: 142.172	Volume: 346.625
Hydrophobic surface: 564.264	Hydrophilic surface: 31.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.