MMsINC Database Search


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MMsINC code: MMs02847555

Type: Ionized
Formula: C₂₁H₂₉N₂+

SMILES:

[NH+](CCN1CC(c2c1cccc2)(C)c1ccccc1)(CC)CC

InChI:

InChI=1/C21H28N2/c1-4-22(5-2)15-16-23-17-21(3,18-11-7-6-8-12-18)19-13-9-10-14-20(19)23/h6-14H,4-5,15-17H2,1-3H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8814 kcal/mol

Physical Properties
Molecular Weight: 309.477 g/mol	logS: -3.86831	SlogP: 2.7373	Reactive groups: 0

Topological Properties
Globularity: 0.153285	Sterimol/B1: 3.06559	Sterimol/B2: 4.92653	Sterimol/B3: 5.65155
Sterimol/B4: 6.12682	Sterimol/L: 15.6563

Surface and Volume Properties
Accessible surface: 607.066	Positive charged surface: 421.02	Negative charged surface: 186.045	Volume: 353.25
Hydrophobic surface: 527.783	Hydrophilic surface: 79.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02847554
PUBCHEM-ZINC02008199