MMsINC Database Search


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MMsINC code: MMs00357805

Type: Tautomer
Formula: C₁₇H₂₈N₂+2

SMILES:

[NH2+](Cc1ccccc1)C1(CC[NH+](CC1)CC)CC=C

InChI:

InChI=1/C17H26N2/c1-3-10-17(11-13-19(4-2)14-12-17)18-15-16-8-6-5-7-9-16/h3,5-9,18H,1,4,10-15H2,2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4745 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -2.54568	SlogP: 1.0299	Reactive groups: 0

Topological Properties
Globularity: 0.141748	Sterimol/B1: 2.52344	Sterimol/B2: 4.25793	Sterimol/B3: 4.79776
Sterimol/B4: 7.12291	Sterimol/L: 14.1648

Surface and Volume Properties
Accessible surface: 535.229	Positive charged surface: 379.688	Negative charged surface: 155.541	Volume: 303
Hydrophobic surface: 441.462	Hydrophilic surface: 93.767

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:

MMs00357804
ASINEX-ZINC04652789