MMsINC Database Search


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MMsINC code: MMs00693404

Type: Neutral
Formula: C₂₂H₂₃N₂+

SMILES:

[n+]1(c2c(ccc1\C=C\N1CCCc3c1cccc3)cccc2)CC

InChI:

InChI=1/C22H23N2/c1-2-24-20(14-13-19-9-4-6-12-22(19)24)15-17-23-16-7-10-18-8-3-5-11-21(18)23/h3-6,8-9,11-15,17H,2,7,10,16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.358 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -4.67669	SlogP: 4.83707	Reactive groups: 0

Topological Properties
Globularity: 0.0207305	Sterimol/B1: 2.10756	Sterimol/B2: 2.5589	Sterimol/B3: 3.95588
Sterimol/B4: 7.8828	Sterimol/L: 16.9701

Surface and Volume Properties
Accessible surface: 581.763	Positive charged surface: 354.675	Negative charged surface: 221.346	Volume: 332.125
Hydrophobic surface: 537.052	Hydrophilic surface: 44.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.