MMsINC Database Search


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MMsINC code: MMs00308069

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C1Nc2c(C=C1CNC1CCCC1)cc(cc2)CC

InChI:

InChI=1/C17H22N2O/c1-2-12-7-8-16-13(9-12)10-14(17(20)19-16)11-18-15-5-3-4-6-15/h7-10,15,18H,2-6,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5378 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.93678	SlogP: 3.11667	Reactive groups: 0

Topological Properties
Globularity: 0.0505175	Sterimol/B1: 2.2493	Sterimol/B2: 2.56287	Sterimol/B3: 4.18204
Sterimol/B4: 7.14813	Sterimol/L: 16.138

Surface and Volume Properties
Accessible surface: 548.725	Positive charged surface: 383.915	Negative charged surface: 164.81	Volume: 284.875
Hydrophobic surface: 443.781	Hydrophilic surface: 104.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00308070
ASINEX-ZINC04131488