MMsINC Database Search


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MMsINC code: MMs00906846

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O1C(C)=C(C(=O)NCCCN(CC)c2cc(ccc2)C)C(=CC1=O)C

InChI:

InChI=1/C20H26N2O3/c1-5-22(17-9-6-8-14(2)12-17)11-7-10-21-20(24)19-15(3)13-18(23)25-16(19)4/h6,8-9,12-13H,5,7,10-11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9223 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.78952	SlogP: 3.10472	Reactive groups: 0

Topological Properties
Globularity: 0.068792	Sterimol/B1: 2.39186	Sterimol/B2: 3.24748	Sterimol/B3: 4.62426
Sterimol/B4: 7.91647	Sterimol/L: 18.2012

Surface and Volume Properties
Accessible surface: 643.548	Positive charged surface: 399.188	Negative charged surface: 244.36	Volume: 351
Hydrophobic surface: 508.989	Hydrophilic surface: 134.559

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.