MMsINC Database Search


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MMsINC code: MMs00996552

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H20N2O/c1-13(2)20-17-7-5-4-6-16(17)19-18(20)12-14-8-10-15(21-3)11-9-14/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.769 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.03814	SlogP: 4.31207	Reactive groups: 0

Topological Properties
Globularity: 0.164949	Sterimol/B1: 2.54769	Sterimol/B2: 3.23941	Sterimol/B3: 4.8266
Sterimol/B4: 7.59397	Sterimol/L: 14.6606

Surface and Volume Properties
Accessible surface: 525.575	Positive charged surface: 345.467	Negative charged surface: 180.107	Volume: 292.625
Hydrophobic surface: 457.319	Hydrophilic surface: 68.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.