MMsINC Database Search


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

MMsINC code: MMs00880003

Type: Ionized
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(CC[NH+](C)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H26N2O3/c1-5-26-22(25)21-16(2)24(17-9-7-6-8-10-17)20-12-11-18(15-19(20)21)27-14-13-23(3)4/h6-12,15H,5,13-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7249 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.33886	SlogP: 2.63892	Reactive groups: 0

Topological Properties
Globularity: 0.0361292	Sterimol/B1: 2.57127	Sterimol/B2: 3.14947	Sterimol/B3: 3.60153
Sterimol/B4: 11.8436	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 681.054	Positive charged surface: 491.231	Negative charged surface: 184.727	Volume: 381.375
Hydrophobic surface: 565.423	Hydrophilic surface: 115.631

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00880002
CHEMDIV-ZINC02479340