MMsINC Database Search


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MMsINC code: MMs00191913

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCC1CCCC1

InChI:

InChI=1/C20H28N2O3/c1-25-18-9-7-17(8-10-18)20(24)22-14-12-21(13-15-22)19(23)11-6-16-4-2-3-5-16/h7-10,16H,2-6,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5587 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.37401	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.0480754	Sterimol/B1: 2.4552	Sterimol/B2: 2.461	Sterimol/B3: 4.47965
Sterimol/B4: 8.25419	Sterimol/L: 18.5872

Surface and Volume Properties
Accessible surface: 642.365	Positive charged surface: 494.003	Negative charged surface: 148.362	Volume: 348.875
Hydrophobic surface: 567.117	Hydrophilic surface: 75.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.