MMsINC Database Search


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MMsINC code: MMs03373978

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NNC(C)C)C(CC=C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H22N2O/c1-4-8-17(18(21)20-19-13(2)3)16-12-7-10-14-9-5-6-11-15(14)16/h4-7,9-13,17,19H,1,8H2,2-3H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4292 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.70168	SlogP: 3.5287	Reactive groups: 0

Topological Properties
Globularity: 0.253309	Sterimol/B1: 3.74795	Sterimol/B2: 3.8398	Sterimol/B3: 6.3236
Sterimol/B4: 7.11633	Sterimol/L: 13.2348

Surface and Volume Properties
Accessible surface: 565.543	Positive charged surface: 331.305	Negative charged surface: 225.058	Volume: 300.875
Hydrophobic surface: 436.226	Hydrophilic surface: 129.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.