MMsINC Database Search


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MMsINC code: MMs03576512

Type: Neutral
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOc1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H30N2O2/c1-20-9-13-22(14-10-20)30-18-17-29-25-8-6-5-7-24(25)28-26(29)19-31-23-15-11-21(12-16-23)27(2,3)4/h5-16H,17-19H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.602 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -7.66252	SlogP: 6.25212	Reactive groups: 0

Topological Properties
Globularity: 0.0650794	Sterimol/B1: 2.39305	Sterimol/B2: 2.54481	Sterimol/B3: 5.33961
Sterimol/B4: 13.5799	Sterimol/L: 17.7773

Surface and Volume Properties
Accessible surface: 772.843	Positive charged surface: 492.354	Negative charged surface: 280.489	Volume: 432.75
Hydrophobic surface: 657.022	Hydrophilic surface: 115.821

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.