MMsINC Database Search


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MMsINC code: MMs03217821

Type: Ionized
Formula: C₁₈H₂₃N₂+

SMILES:

[NH2+](CC1Nc2c(CC1)cccc2)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3929 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.1389	SlogP: 2.21934	Reactive groups: 0

Topological Properties
Globularity: 0.0328658	Sterimol/B1: 2.80614	Sterimol/B2: 3.85986	Sterimol/B3: 4.46738
Sterimol/B4: 4.83614	Sterimol/L: 18.3763

Surface and Volume Properties
Accessible surface: 557.948	Positive charged surface: 384.01	Negative charged surface: 173.939	Volume: 296.5
Hydrophobic surface: 519.406	Hydrophilic surface: 38.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03217820
PUBCHEM-ZINC05162341