MMsINC Database Search


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MMsINC code: MMs00359972

Type: Tautomer
Formula: C₁₈H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)C1C2CC(C1)CC2

InChI:

InChI=1/C18H26N2/c1-2-4-15(5-3-1)14-19-8-10-20(11-9-19)18-13-16-6-7-17(18)12-16/h1-5,16-18H,6-14H2/p+2/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.917 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -2.82515	SlogP: 0.425	Reactive groups: 0

Topological Properties
Globularity: 0.0907176	Sterimol/B1: 2.96754	Sterimol/B2: 2.98543	Sterimol/B3: 4.30198
Sterimol/B4: 5.59041	Sterimol/L: 15.793

Surface and Volume Properties
Accessible surface: 533.624	Positive charged surface: 418.093	Negative charged surface: 115.531	Volume: 306.5
Hydrophobic surface: 502.319	Hydrophilic surface: 31.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs00359971
ASINEX-ZINC04688763