MMsINC Database Search


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MMsINC code: MMs00359968

Type: Tautomer
Formula: C₁₈H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)CC1CCC=CC1

InChI:

InChI=1/C18H26N2/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-5,7-8,18H,6,9-16H2/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1271 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.26433	SlogP: 0.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0916846	Sterimol/B1: 2.77489	Sterimol/B2: 3.01931	Sterimol/B3: 4.73283
Sterimol/B4: 6.34556	Sterimol/L: 16.2795

Surface and Volume Properties
Accessible surface: 557.307	Positive charged surface: 428.144	Negative charged surface: 129.163	Volume: 310
Hydrophobic surface: 486.637	Hydrophilic surface: 70.67

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

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Parent related molecule:

MMs00359967
ASINEX-ZINC04688761