MMsINC Database Search


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MMsINC code: MMs00711753

Type: Tautomer
Formula: C₁₇H₃₂N₂+2

SMILES:

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

InChI:

InChI=1/C17H30N2/c1-5-18(6-2)13-14-19(7-3)15-16(4)17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5913 kcal/mol

Physical Properties
Molecular Weight: 264.457 g/mol	logS: -2.35031	SlogP: 0.6196	Reactive groups: 0

Topological Properties
Globularity: 0.119301	Sterimol/B1: 2.52336	Sterimol/B2: 3.83004	Sterimol/B3: 5.56371
Sterimol/B4: 5.94644	Sterimol/L: 16.7616

Surface and Volume Properties
Accessible surface: 567.754	Positive charged surface: 416.025	Negative charged surface: 151.729	Volume: 320.875
Hydrophobic surface: 456.166	Hydrophilic surface: 111.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00711752
CHEMBRIDGE-ZINC02498444