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OTAVA-ZINC03970571

MMsINC code: MMs02582426

Type: Ionized
Formula: C₂₇H₂₉N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+](Cc3ccccc3)CC)C2=O)cc1

InChI:

InChI=1/C27H28N2O2/c1-3-29(17-21-10-6-4-7-11-21)18-25-20(2)28-26-15-14-23(16-24(26)27(25)30)31-19-22-12-8-5-9-13-22/h4-16H,3,17-19H2,1-2H3,(H,28,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7641 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.541 g/mol	logS: -6.0103	SlogP: 4.7856	Reactive groups: 1

Topological Properties
Globularity: 0.0926231	Sterimol/B1: 2.23939	Sterimol/B2: 6.53546	Sterimol/B3: 6.63632
Sterimol/B4: 7.3592	Sterimol/L: 17.8003

Surface and Volume Properties
Accessible surface: 745.672	Positive charged surface: 469.793	Negative charged surface: 275.879	Volume: 433.75
Hydrophobic surface: 679.87	Hydrophilic surface: 65.802

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02582425
OTAVA-ZINC03970571