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ENAMINE-ZINC03378856

MMsINC code: MMs01405632

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O(C)c1cc(NC(=O)C([NH2+]Cc2ccc(OC)cc2)c2ccccc2)ccc1

InChI:

InChI=1/C23H24N2O3/c1-27-20-13-11-17(12-14-20)16-24-22(18-7-4-3-5-8-18)23(26)25-19-9-6-10-21(15-19)28-2/h3-15,22,24H,16H2,1-2H3,(H,25,26)/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0198 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.96608	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0552811	Sterimol/B1: 3.00697	Sterimol/B2: 3.91222	Sterimol/B3: 5.06263
Sterimol/B4: 8.42028	Sterimol/L: 21.1036

Surface and Volume Properties
Accessible surface: 697.984	Positive charged surface: 468.549	Negative charged surface: 229.435	Volume: 386
Hydrophobic surface: 634.909	Hydrophilic surface: 63.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01405633
ENAMINE-ZINC03378856