MMsINC Database Search


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MMsINC code: MMs01015847

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(CCCCn1c2c(nc1CC)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O/c1-3-20-21-17-11-5-6-12-18(17)22(20)14-8-9-15-23-19-13-7-4-10-16(19)2/h4-7,10-13H,3,8-9,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1963 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.30138	SlogP: 5.03269	Reactive groups: 0

Topological Properties
Globularity: 0.0960006	Sterimol/B1: 2.49946	Sterimol/B2: 4.01411	Sterimol/B3: 4.77373
Sterimol/B4: 8.7423	Sterimol/L: 17.3872

Surface and Volume Properties
Accessible surface: 615.893	Positive charged surface: 398.608	Negative charged surface: 217.285	Volume: 330.625
Hydrophobic surface: 568.941	Hydrophilic surface: 46.952

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.