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ENAMINE-ZINC03504413

MMsINC code: MMs01478783

Type: Ionized
Formula: C₂₅H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H28N2O2/c1-27(2)24(22-13-15-23(29-3)16-14-22)18-26-25(28)17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H,26,28)/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -5.71064	SlogP: 3.00217	Reactive groups: 0

Topological Properties
Globularity: 0.0658142	Sterimol/B1: 3.0246	Sterimol/B2: 3.07623	Sterimol/B3: 5.05167
Sterimol/B4: 8.90511	Sterimol/L: 19.537

Surface and Volume Properties
Accessible surface: 726.356	Positive charged surface: 505.332	Negative charged surface: 217.347	Volume: 413.75
Hydrophobic surface: 644.599	Hydrophilic surface: 81.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01478782
ENAMINE-ZINC03504413