MMsINC Database Search


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MMsINC code: MMs02842840

Type: Neutral
Formula: C₂₂H₃₂N₂O

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N(CCC(C)C)CCC(C)C)=N

InChI:

InChI=1/C22H32N2O/c1-16(2)12-14-24(15-13-17(3)4)22(23)20-10-11-21(25-5)19-9-7-6-8-18(19)20/h6-11,16-17,23H,12-15H2,1-5H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.28 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -6.67288	SlogP: 5.56797	Reactive groups: 0

Topological Properties
Globularity: 0.191065	Sterimol/B1: 2.11672	Sterimol/B2: 4.71934	Sterimol/B3: 4.97578
Sterimol/B4: 8.98729	Sterimol/L: 16.6376

Surface and Volume Properties
Accessible surface: 637.802	Positive charged surface: 459.167	Negative charged surface: 173.227	Volume: 375
Hydrophobic surface: 511.671	Hydrophilic surface: 126.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.