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MMsINC code: MMs00552856

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(C(=O)C1(CCN(CC1)CC(=O)Nc1ccc(cc1)C)c1ccccc1)CC

InChI:

InChI=1/C23H28N2O3/c1-3-28-22(27)23(19-7-5-4-6-8-19)13-15-25(16-14-23)17-21(26)24-20-11-9-18(2)10-12-20/h4-12H,3,13-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.035 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.82503	SlogP: 3.53042	Reactive groups: 0

Topological Properties
Globularity: 0.116711	Sterimol/B1: 2.50685	Sterimol/B2: 3.16497	Sterimol/B3: 6.10261
Sterimol/B4: 9.20951	Sterimol/L: 18.5546

Surface and Volume Properties
Accessible surface: 684.055	Positive charged surface: 460.637	Negative charged surface: 223.418	Volume: 384.375
Hydrophobic surface: 607.359	Hydrophilic surface: 76.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00552857
CHEMBLOCK-ZINC04474859