MMsINC Database Search


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MMsINC code: MMs03576388

Type: Neutral
Formula: C₂₅H₂₇N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C25H26N2O/c1-18(2)21-14-13-19(3)15-24(21)28-17-25-26-22-11-7-8-12-23(22)27(25)16-20-9-5-4-6-10-20/h4-15,18H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.882 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -6.75703	SlogP: 6.04732	Reactive groups: 0

Topological Properties
Globularity: 0.097082	Sterimol/B1: 2.13497	Sterimol/B2: 2.36449	Sterimol/B3: 5.41741
Sterimol/B4: 9.91156	Sterimol/L: 14.9055

Surface and Volume Properties
Accessible surface: 682.722	Positive charged surface: 422.789	Negative charged surface: 259.933	Volume: 391.375
Hydrophobic surface: 588.672	Hydrophilic surface: 94.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.