MMsINC Database Search


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MMsINC code: MMs01015848

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(CCCCn1c2c(nc1CC)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9479 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.61483	SlogP: 5.03269	Reactive groups: 0

Topological Properties
Globularity: 0.0728156	Sterimol/B1: 2.5144	Sterimol/B2: 2.8097	Sterimol/B3: 5.05665
Sterimol/B4: 8.7024	Sterimol/L: 18.2706

Surface and Volume Properties
Accessible surface: 612.473	Positive charged surface: 398.166	Negative charged surface: 214.307	Volume: 331.75
Hydrophobic surface: 560.517	Hydrophilic surface: 51.956

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.