MMsINC Database Search


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MMsINC code: MMs03713145

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)=81.0247 kcal/mol

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

Topological Properties
Globularity: 0.16845	Sterimol/B1: 2.70286	Sterimol/B2: 3.48527	Sterimol/B3: 4.87615
Sterimol/B4: 5.35475	Sterimol/L: 14.0045

Surface and Volume Properties
Accessible surface: 499.936	Positive charged surface: 343.383	Negative charged surface: 153.253	Volume: 281.375
Hydrophobic surface: 386.636	Hydrophilic surface: 113.3

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.