MMsINC Database Search


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MMsINC code: MMs02583729

Type: Ionized
Formula: C₂₆H₂₇N₂O₂+

SMILES:

O(c1cc2c(NC(C)=C(C[NH+](Cc3ccccc3)CC)C2=O)cc1)c1ccccc1

InChI:

InChI=1/C26H26N2O2/c1-3-28(17-20-10-6-4-7-11-20)18-24-19(2)27-25-15-14-22(16-23(25)26(24)29)30-21-12-8-5-9-13-21/h4-16H,3,17-18H2,1-2H3,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8513 kcal/mol

Physical Properties
Molecular Weight: 399.514 g/mol	logS: -5.97473	SlogP: 4.7325	Reactive groups: 1

Topological Properties
Globularity: 0.186716	Sterimol/B1: 2.17365	Sterimol/B2: 6.57827	Sterimol/B3: 6.67779
Sterimol/B4: 7.35866	Sterimol/L: 13.4037

Surface and Volume Properties
Accessible surface: 685.248	Positive charged surface: 435.576	Negative charged surface: 249.672	Volume: 414.625
Hydrophobic surface: 626.181	Hydrophilic surface: 59.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02583728
OTAVA-ZINC04422173