MMsINC Database Search


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MMsINC code: MMs02402541

Type: Neutral
Formula: C₂₉H₂₅N₂+

SMILES:

[n+]1(ccn(c1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H25N2/c1-5-13-24(14-6-1)28(25-15-7-2-8-16-25)30-21-22-31(23-30)29(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-23,28-29H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.061 kcal/mol

Physical Properties
Molecular Weight: 401.533 g/mol	logS: -6.82433	SlogP: 6.242	Reactive groups: 0

Topological Properties
Globularity: 0.0990423	Sterimol/B1: 2.38982	Sterimol/B2: 3.46308	Sterimol/B3: 4.38311
Sterimol/B4: 9.82309	Sterimol/L: 15.205

Surface and Volume Properties
Accessible surface: 697.484	Positive charged surface: 411.355	Negative charged surface: 286.129	Volume: 420.875
Hydrophobic surface: 679.747	Hydrophilic surface: 17.737

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