MMsINC Database Search


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

OTAVA-ZINC04422152

MMsINC code: MMs02583725

Type: Ionized
Formula: C₂₈H₃₁N₂O₂+

SMILES:

O(CCC)c1cc2c(NC(C)=C(C[NH+](Cc3ccccc3)Cc3ccccc3)C2=O)cc1

InChI:

InChI=1/C28H30N2O2/c1-3-16-32-24-14-15-27-25(17-24)28(31)26(21(2)29-27)20-30(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-15,17H,3,16,18-20H2,1-2H3,(H,29,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6611 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.568 g/mol	logS: -6.21207	SlogP: 5.1757	Reactive groups: 1

Topological Properties
Globularity: 0.128482	Sterimol/B1: 4.08281	Sterimol/B2: 4.38592	Sterimol/B3: 5.20741
Sterimol/B4: 8.87217	Sterimol/L: 18.1955

Surface and Volume Properties
Accessible surface: 726.914	Positive charged surface: 497.378	Negative charged surface: 229.536	Volume: 447.25
Hydrophobic surface: 661.062	Hydrophilic surface: 65.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02583724
OTAVA-ZINC04422152