MMsINC Database Search


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MMsINC code: MMs03240507

Type: Neutral
Formula: C₂₇H₂₅N₂O₂+

SMILES:

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

InChI:

InChI=1/C27H25N2O2/c1-4-31-27(30)25-18-23(21-11-7-5-8-12-21)17-24(22-13-9-6-10-14-22)29(25)26-16-19(2)15-20(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)=165.382 kcal/mol

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

Topological Properties
Globularity: 0.098495	Sterimol/B1: 2.46715	Sterimol/B2: 4.25945	Sterimol/B3: 4.98783
Sterimol/B4: 10.4224	Sterimol/L: 16.1724

Surface and Volume Properties
Accessible surface: 658.711	Positive charged surface: 378.755	Negative charged surface: 266.836	Volume: 412.375
Hydrophobic surface: 596.84	Hydrophilic surface: 61.871

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.