MMsINC Database Search


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MMsINC code: MMs03385976

Type: Neutral
Formula: C₂₉H₂₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1cc2c(cc1)cccc2)c1ccc(cc1)C(C)(C
)C

InChI:

InChI=1/C29H28N2O/c1-29(2,3)24-14-16-25(17-15-24)32-20-28-30-26-10-6-7-11-27(26)31(28)19-21-12-13-22-8-4-5-9-23(22)18-21/h4-18H,19-20H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.284 kcal/mol

Physical Properties
Molecular Weight: 421.564 g/mol	logS: -8.98966	SlogP: 7.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0643195	Sterimol/B1: 2.20897	Sterimol/B2: 5.24073	Sterimol/B3: 6.7267
Sterimol/B4: 7.26874	Sterimol/L: 17.8939

Surface and Volume Properties
Accessible surface: 729.06	Positive charged surface: 440.002	Negative charged surface: 279.616	Volume: 439.875
Hydrophobic surface: 617.12	Hydrophilic surface: 111.94

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: 0

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Ions/Tautomers related molecules: no related molecules available.