MMsINC Database Search


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MMsINC code: MMs00829155

Type: Ionized
Formula: C₁₈H₂₃N₂+

SMILES:

[NH+]1(CCN(CC1)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5784 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.04657	SlogP: 1.7018	Reactive groups: 0

Topological Properties
Globularity: 0.187712	Sterimol/B1: 3.80239	Sterimol/B2: 3.86549	Sterimol/B3: 5.98997
Sterimol/B4: 6.00388	Sterimol/L: 12.0892

Surface and Volume Properties
Accessible surface: 526.468	Positive charged surface: 384.313	Negative charged surface: 142.155	Volume: 295.625
Hydrophobic surface: 513.014	Hydrophilic surface: 13.454

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00829153
CHEMDIV-ZINC00001229