MMsINC Database Search


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MMsINC code: MMs02271889

Type: Neutral
Formula: C₂₅H₂₉N₂O₃+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)COC(=O)CCCCC)c3C)C

InChI:

InChI=1/C25H28N2O3/c1-5-6-7-8-23(28)30-15-27-12-11-19-17(3)25-24(16(2)21(19)14-27)20-13-18(29-4)9-10-22(20)26-25/h9-14H,5-8,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8951 kcal/mol

Physical Properties
Molecular Weight: 405.518 g/mol	logS: -6.56405	SlogP: 5.73464	Reactive groups: 1

Topological Properties
Globularity: 0.0308811	Sterimol/B1: 2.25234	Sterimol/B2: 4.5115	Sterimol/B3: 5.11512
Sterimol/B4: 7.93311	Sterimol/L: 22.642

Surface and Volume Properties
Accessible surface: 735.065	Positive charged surface: 512.023	Negative charged surface: 200.015	Volume: 407.25
Hydrophobic surface: 616.773	Hydrophilic surface: 118.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.