MMsINC Database Search


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MMsINC code: MMs03373977

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8932 kcal/mol

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

Topological Properties
Globularity: 0.191	Sterimol/B1: 2.61861	Sterimol/B2: 3.3615	Sterimol/B3: 6.42913
Sterimol/B4: 7.14941	Sterimol/L: 15.1881

Surface and Volume Properties
Accessible surface: 565.42	Positive charged surface: 336.792	Negative charged surface: 221.665	Volume: 300
Hydrophobic surface: 430.859	Hydrophilic surface: 134.561

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.