MMsINC Database Search


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MMsINC code: MMs01684247

Type: Tautomer
Formula: C₂₁H₃₀N₂+2

SMILES:

[NH2+](Cc1ccc(cc1)CC)C1CC[NH+](CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2078 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.28391	SlogP: 2.09267	Reactive groups: 0

Topological Properties
Globularity: 0.0479196	Sterimol/B1: 3.29089	Sterimol/B2: 3.63384	Sterimol/B3: 3.98082
Sterimol/B4: 5.61818	Sterimol/L: 19.7859

Surface and Volume Properties
Accessible surface: 636.432	Positive charged surface: 460.059	Negative charged surface: 176.373	Volume: 353.375
Hydrophobic surface: 572.736	Hydrophilic surface: 63.696

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:

MMs01684246
ENAMINE-ZINC06602997