MMsINC Database Search


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MMsINC code: MMs03385977

Type: Neutral
Formula: C₂₉H₂₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1c2c(ccc1)cccc2)c1ccc(cc1)C(C)(C
)C

InChI:

InChI=1/C29H28N2O/c1-29(2,3)23-15-17-24(18-16-23)32-20-28-30-26-13-6-7-14-27(26)31(28)19-22-11-8-10-21-9-4-5-12-25(21)22/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)=133.484 kcal/mol

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

Topological Properties
Globularity: 0.0752946	Sterimol/B1: 3.06573	Sterimol/B2: 5.85564	Sterimol/B3: 6.6417
Sterimol/B4: 7.7272	Sterimol/L: 17.6535

Surface and Volume Properties
Accessible surface: 739.687	Positive charged surface: 446.046	Negative charged surface: 282.578	Volume: 436.25
Hydrophobic surface: 639.313	Hydrophilic surface: 100.374

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.