MMsINC Database Search


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MMsINC code: MMs00887758

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCCCC)c1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-2-3-7-14-25-17-12-10-16(11-13-17)20(15-8-5-4-6-9-15)18(23)21-19(24)22-20/h4-6,8-13H,2-3,7,14H2,1H3,(H2,21,22,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2539 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.28608	SlogP: 3.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0707311	Sterimol/B1: 3.95572	Sterimol/B2: 4.39673	Sterimol/B3: 4.72505
Sterimol/B4: 6.12889	Sterimol/L: 17.5694

Surface and Volume Properties
Accessible surface: 616.81	Positive charged surface: 378.664	Negative charged surface: 238.146	Volume: 331.25
Hydrophobic surface: 459.649	Hydrophilic surface: 157.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.