MMsINC Database Search


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MMsINC code: MMs03713144

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\C1CCCC(C)C1C

InChI:

InChI=1/C17H22N2O/c1-11-6-5-9-15(12(11)2)18-10-14-13-7-3-4-8-16(13)19-17(14)20/h3-4,7-8,10-12,15,19-20H,5-6,9H2,1-2H3/b18-10+/t11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4566 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.9131	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0905636	Sterimol/B1: 2.44138	Sterimol/B2: 4.15004	Sterimol/B3: 4.57063
Sterimol/B4: 6.05898	Sterimol/L: 15.8273

Surface and Volume Properties
Accessible surface: 518.001	Positive charged surface: 343.278	Negative charged surface: 169.084	Volume: 283
Hydrophobic surface: 407.237	Hydrophilic surface: 110.764

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