MMsINC Database Search


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MMsINC code: MMs02312710

Type: Neutral
Formula: C₁₈H₂₃N₂+

SMILES:

[NH+](CCCN1c2c(Cc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H22N2/c1-19(2)12-7-13-20-17-10-5-3-8-15(17)14-16-9-4-6-11-18(16)20/h3-6,8-11H,7,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0808 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.36885	SlogP: 2.26347	Reactive groups: 0

Topological Properties
Globularity: 0.0703094	Sterimol/B1: 2.22263	Sterimol/B2: 4.63533	Sterimol/B3: 5.06424
Sterimol/B4: 7.17978	Sterimol/L: 13.5178

Surface and Volume Properties
Accessible surface: 537.364	Positive charged surface: 397.325	Negative charged surface: 140.038	Volume: 296.875
Hydrophobic surface: 474.756	Hydrophilic surface: 62.608

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

MMs02312711
NCID-ZINC01677753