MMsINC Database Search


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MMsINC code: MMs00405136

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[n+]1(ccccc1\C=C\c1cc2CCCN(c2cc1)C)C

InChI:

InChI=1/C18H21N2/c1-19-12-4-3-7-17(19)10-8-15-9-11-18-16(14-15)6-5-13-20(18)2/h3-4,7-12,14H,5-6,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.594 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -2.70961	SlogP: 3.42307	Reactive groups: 0

Topological Properties
Globularity: 0.0180759	Sterimol/B1: 2.32137	Sterimol/B2: 2.76031	Sterimol/B3: 3.3365
Sterimol/B4: 6.5194	Sterimol/L: 16.3973

Surface and Volume Properties
Accessible surface: 524.674	Positive charged surface: 388.489	Negative charged surface: 136.184	Volume: 285.625
Hydrophobic surface: 470.519	Hydrophilic surface: 54.155

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.