MMsINC Database Search


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MMsINC code: MMs00986640

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(CCCC(=O)N1CC(CC(C1)C)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H28N2O3/c1-15-11-16(2)14-23(13-15)20(24)9-6-10-26-19-12-21(25)22(3)18-8-5-4-7-17(18)19/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5276 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -3.50357	SlogP: 3.3052	Reactive groups: 0

Topological Properties
Globularity: 0.0168257	Sterimol/B1: 2.13607	Sterimol/B2: 2.67069	Sterimol/B3: 3.39331
Sterimol/B4: 8.17999	Sterimol/L: 19.0832

Surface and Volume Properties
Accessible surface: 660.753	Positive charged surface: 481.519	Negative charged surface: 179.234	Volume: 362.625
Hydrophobic surface: 546.731	Hydrophilic surface: 114.022

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

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.