MMsINC Database Search


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MMsINC code: MMs02229296

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C1NC(c2c(cccc2)C1C(C)C)c1ccc(N)cc1

InChI:

InChI=1/C18H20N2O/c1-11(2)16-14-5-3-4-6-15(14)17(20-18(16)21)12-7-9-13(19)10-8-12/h3-11,16-17H,19H2,1-2H3,(H,20,21)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5499 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.43587	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0970808	Sterimol/B1: 2.5525	Sterimol/B2: 3.63014	Sterimol/B3: 3.87637
Sterimol/B4: 7.48755	Sterimol/L: 14.3961

Surface and Volume Properties
Accessible surface: 499.324	Positive charged surface: 317.897	Negative charged surface: 181.427	Volume: 284.125
Hydrophobic surface: 355.171	Hydrophilic surface: 144.153

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

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.