MMsINC Database Search


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MMsINC code: MMs00210153

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

O(CC)c1cc(N)c(OCC)cc1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O3/c1-6-25-18-13-17(19(26-7-2)12-16(18)22)23-20(24)14-8-10-15(11-9-14)21(3,4)5/h8-13H,6-7,22H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.914 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -5.85051	SlogP: 4.616	Reactive groups: 0

Topological Properties
Globularity: 0.0304852	Sterimol/B1: 2.34145	Sterimol/B2: 3.26783	Sterimol/B3: 3.56127
Sterimol/B4: 12.1581	Sterimol/L: 17.1998

Surface and Volume Properties
Accessible surface: 671.731	Positive charged surface: 475.531	Negative charged surface: 196.199	Volume: 369.75
Hydrophobic surface: 481.107	Hydrophilic surface: 190.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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.