MMsINC Database Search


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MMsINC code: MMs00879902

Type: Tautomer
Formula: C₁₇H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)CC1CCC=CC1

InChI:

InChI=1/C17H25N3/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17/h1-2,4-5,8-9,16H,3,6-7,10-15H2/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6676 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -1.15911	SlogP: -0.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0568185	Sterimol/B1: 3.4177	Sterimol/B2: 3.98712	Sterimol/B3: 4.01722
Sterimol/B4: 4.20828	Sterimol/L: 17.7571

Surface and Volume Properties
Accessible surface: 558.347	Positive charged surface: 449.556	Negative charged surface: 108.791	Volume: 304
Hydrophobic surface: 490.171	Hydrophilic surface: 68.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00879901
CHEMDIV-ZINC02477910