MMsINC Database Search


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MMsINC code: MMs02478744

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C1NC23N(c4c(cccc4)C2(CCCC3CC1)C)C

InChI:

InChI=1/C17H22N2O/c1-16-11-5-6-12-9-10-15(20)18-17(12,16)19(2)14-8-4-3-7-13(14)16/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,18,20)/t12-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.633 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.17748	SlogP: 2.8005	Reactive groups: 0

Topological Properties
Globularity: 0.291486	Sterimol/B1: 2.16396	Sterimol/B2: 2.93491	Sterimol/B3: 5.94912
Sterimol/B4: 6.60667	Sterimol/L: 11.5304

Surface and Volume Properties
Accessible surface: 449.532	Positive charged surface: 304.572	Negative charged surface: 144.96	Volume: 268.375
Hydrophobic surface: 389.968	Hydrophilic surface: 59.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.