MMsINC Database Search


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MMsINC code: MMs02310955

Type: Neutral
Formula: C₁₈H₂₃N₂+

SMILES:

[NH+]1(CCCC1)CCC(c1ccccc1)c1ncccc1

InChI:

InChI=1/C18H22N2/c1-2-8-16(9-3-1)17(18-10-4-5-12-19-18)11-15-20-13-6-7-14-20/h1-5,8-10,12,17H,6-7,11,13-15H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6189 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -2.5848	SlogP: 2.2823	Reactive groups: 0

Topological Properties
Globularity: 0.138522	Sterimol/B1: 2.41812	Sterimol/B2: 3.57463	Sterimol/B3: 3.81478
Sterimol/B4: 8.78885	Sterimol/L: 14.6695

Surface and Volume Properties
Accessible surface: 546.54	Positive charged surface: 396.229	Negative charged surface: 150.311	Volume: 297.25
Hydrophobic surface: 513.835	Hydrophilic surface: 32.705

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

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

MMs02310956
NCID-ZINC01675612