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ENAMINE-ZINC06787316

MMsINC code: MMs01697198

Type: Neutral
Formula: C₂₅H₂₉N₂O₃+

SMILES:

O(C)c1cc(ccc1OC)C([NH+](C)C)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H28N2O3/c1-27(2)22(21-14-15-23(29-3)24(16-21)30-4)17-26-25(28)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-16,22H,17H2,1-4H3,(H,26,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.621 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.518 g/mol	logS: -5.69955	SlogP: 3.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0492965	Sterimol/B1: 1.969	Sterimol/B2: 3.44905	Sterimol/B3: 5.38937
Sterimol/B4: 7.83803	Sterimol/L: 22.8738

Surface and Volume Properties
Accessible surface: 729.793	Positive charged surface: 528.285	Negative charged surface: 196.405	Volume: 422.5
Hydrophobic surface: 641.288	Hydrophilic surface: 88.505

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

MMs01697199
ENAMINE-ZINC06787316