MMsINC Database Search


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MMsINC code: MMs02582450

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1cc2c(NC(=C(C[NH+](CCCC)C)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C22H26N2O2/c1-4-5-13-24(2)15-19-21(16-9-7-6-8-10-16)23-20-12-11-17(26-3)14-18(20)22(19)25/h6-12,14H,4-5,13,15H2,1-3H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6214 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.95203	SlogP: 3.0295	Reactive groups: 1

Topological Properties
Globularity: 0.0769195	Sterimol/B1: 3.39962	Sterimol/B2: 3.66764	Sterimol/B3: 3.83905
Sterimol/B4: 11.5033	Sterimol/L: 16.3784

Surface and Volume Properties
Accessible surface: 662.727	Positive charged surface: 488.1	Negative charged surface: 174.627	Volume: 369.375
Hydrophobic surface: 575.983	Hydrophilic surface: 86.744

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:

MMs02582449
OTAVA-ZINC03970583