MMsINC Database Search


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MMsINC code: MMs01063047

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H24N2O2/c1-23-15-17(19-10-3-4-11-20(19)23)8-6-12-21(24)22-14-16-7-5-9-18(13-16)25-2/h3-5,7,9-11,13,15H,6,8,12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3217 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.67836	SlogP: 4.45157	Reactive groups: 0

Topological Properties
Globularity: 0.0255857	Sterimol/B1: 2.42046	Sterimol/B2: 2.99545	Sterimol/B3: 3.97858
Sterimol/B4: 7.65277	Sterimol/L: 20.1876

Surface and Volume Properties
Accessible surface: 658.909	Positive charged surface: 464.068	Negative charged surface: 190.091	Volume: 349.625
Hydrophobic surface: 582.643	Hydrophilic surface: 76.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.