MMsINC Database Search


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MMsINC code: MMs00690985

Type: Tautomer
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.221 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.52654	SlogP: 1.8264	Reactive groups: 0

Topological Properties
Globularity: 0.0699809	Sterimol/B1: 3.7007	Sterimol/B2: 4.06225	Sterimol/B3: 4.84871
Sterimol/B4: 5.66551	Sterimol/L: 18.0184

Surface and Volume Properties
Accessible surface: 630.885	Positive charged surface: 462.583	Negative charged surface: 168.302	Volume: 353.125
Hydrophobic surface: 551.316	Hydrophilic surface: 79.569

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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Parent related molecule:

MMs00690984
CHEMBRIDGE-ZINC01227144