MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01659932

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(CC(=O)N(C)C1CC[NH+](CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-23-14-12-19(13-15-23)24(2)21(25)16-27-20-10-8-18(9-11-20)22(26)17-6-4-3-5-7-17/h3-11,19H,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8712 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.00053	SlogP: 1.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0261769	Sterimol/B1: 3.16468	Sterimol/B2: 3.56985	Sterimol/B3: 4.42232
Sterimol/B4: 4.82333	Sterimol/L: 21.7337

Surface and Volume Properties
Accessible surface: 673.281	Positive charged surface: 475.916	Negative charged surface: 197.366	Volume: 378.5
Hydrophobic surface: 557.047	Hydrophilic surface: 116.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01659933
ENAMINE-ZINC06226989