MMsINC Database Search


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MMsINC code: MMs00932403

Type: Neutral
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)Cc1ccccc1C

InChI:

InChI=1/C21H28N2/c1-18-8-6-7-11-20(18)17-23-14-12-21(13-15-23)22(2)16-19-9-4-3-5-10-19/h3-11,21H,12-17H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5793 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -3.89964	SlogP: 1.79002	Reactive groups: 0

Topological Properties
Globularity: 0.0819781	Sterimol/B1: 2.39273	Sterimol/B2: 2.96634	Sterimol/B3: 5.48161
Sterimol/B4: 5.654	Sterimol/L: 18.3483

Surface and Volume Properties
Accessible surface: 612.907	Positive charged surface: 430.504	Negative charged surface: 182.403	Volume: 352.625
Hydrophobic surface: 571.804	Hydrophilic surface: 41.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00932404
CHEMDIV-ZINC04199088