MMsINC Database Search


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MMsINC code: MMs03241472

Type: Neutral
Formula: C₂₉H₂₃N₂+

SMILES:

[n+]1(c(cc(cc1-c1ccccc1)-c1ccc(cc1)C)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C29H23N2/c1-22-15-17-23(18-16-22)26-20-27(24-10-4-2-5-11-24)31(29-14-8-9-19-30-29)28(21-26)25-12-6-3-7-13-25/h2-21H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.104 kcal/mol

Physical Properties
Molecular Weight: 399.517 g/mol	logS: -8.564	SlogP: 6.66772	Reactive groups: 0

Topological Properties
Globularity: 0.0389517	Sterimol/B1: 3.25756	Sterimol/B2: 3.38567	Sterimol/B3: 7.12204
Sterimol/B4: 7.28458	Sterimol/L: 17.143

Surface and Volume Properties
Accessible surface: 672.245	Positive charged surface: 373.586	Negative charged surface: 282.779	Volume: 410.625
Hydrophobic surface: 657.457	Hydrophilic surface: 14.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.