MMsINC Database Search


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MMsINC code: MMs03439716

Type: Neutral
Formula: C₂₉H₂₃N₂O+

SMILES:

O(C)c1ccc(cc1)-c1[n+](c2c3c(c4c(c2[nH]1)cccc4)cccc3)Cc1ccccc
1

InChI:

InChI=1/C29H22N2O/c1-32-22-17-15-21(16-18-22)29-30-27-25-13-7-5-11-23(25)24-12-6-8-14-26(24)28(27)31(29)19-20-9-3-2-4-10-20/h2-18H,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.659 kcal/mol

Physical Properties
Molecular Weight: 415.516 g/mol	logS: -9.9339	SlogP: 6.7521	Reactive groups: 0

Topological Properties
Globularity: 0.109441	Sterimol/B1: 2.42984	Sterimol/B2: 5.08375	Sterimol/B3: 5.83089
Sterimol/B4: 7.37972	Sterimol/L: 17.4349

Surface and Volume Properties
Accessible surface: 657.113	Positive charged surface: 394.578	Negative charged surface: 252.598	Volume: 413.25
Hydrophobic surface: 606.808	Hydrophilic surface: 50.305

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.