MMsINC Database Search


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MMsINC code: MMs01217026

Type: Neutral
Formula: C₂₄H₂₉N₂O₃+

SMILES:

o1c(ccc1C[NH+](Cc1ccc(cc1)C)Cc1ccccc1)C(=O)NCCOC

InChI:

InChI=1/C24H28N2O3/c1-19-8-10-21(11-9-19)17-26(16-20-6-4-3-5-7-20)18-22-12-13-23(29-22)24(27)25-14-15-28-2/h3-13H,14-18H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2578 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.43492	SlogP: 3.54872	Reactive groups: 0

Topological Properties
Globularity: 0.132055	Sterimol/B1: 3.97084	Sterimol/B2: 4.06413	Sterimol/B3: 4.93782
Sterimol/B4: 8.78726	Sterimol/L: 18.4112

Surface and Volume Properties
Accessible surface: 735.468	Positive charged surface: 504.89	Negative charged surface: 230.578	Volume: 412
Hydrophobic surface: 666.886	Hydrophilic surface: 68.582

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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Ions/Tautomers related molecules

MMs01217027
COMGENEX-ZINC06839210