MMsINC Database Search


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MMsINC code: MMs03240512

Type: Neutral
Formula: C₂₇H₂₅N₂O₂+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccc(cc1)C)-c1ccccc1)-c1nc(ccc1)C)CC

InChI:

InChI=1/C27H25N2O2/c1-4-31-27(30)25-18-23(21-15-13-19(2)14-16-21)17-24(22-10-6-5-7-11-22)29(25)26-12-8-9-20(3)28-26/h5-18H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.911 kcal/mol

Physical Properties
Molecular Weight: 409.509 g/mol	logS: -7.34407	SlogP: 5.48584	Reactive groups: 0

Topological Properties
Globularity: 0.054596	Sterimol/B1: 2.41756	Sterimol/B2: 3.70849	Sterimol/B3: 4.2549
Sterimol/B4: 10.5615	Sterimol/L: 17.1298

Surface and Volume Properties
Accessible surface: 666.854	Positive charged surface: 393.417	Negative charged surface: 260.922	Volume: 411.5
Hydrophobic surface: 601.621	Hydrophilic surface: 65.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.