MMsINC Database Search


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MMsINC code: MMs00366129

Type: Tautomer
Formula: C₁₈H₂₆N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(C)C)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H24N2/c1-15(2)20-12-10-19(11-13-20)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,15H,10-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.404 kcal/mol

Physical Properties
Molecular Weight: 270.42 g/mol	logS: -3.78658	SlogP: 0.798	Reactive groups: 0

Topological Properties
Globularity: 0.155189	Sterimol/B1: 2.57042	Sterimol/B2: 4.15116	Sterimol/B3: 5.29314
Sterimol/B4: 5.65929	Sterimol/L: 14.4528

Surface and Volume Properties
Accessible surface: 534.966	Positive charged surface: 379.18	Negative charged surface: 147.238	Volume: 303.25
Hydrophobic surface: 465.545	Hydrophilic surface: 69.421

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:

MMs00366128
ASINEX-ZINC04725260