MMsINC Database Search


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MMsINC code: MMs00093575

Type: Tautomer
Formula: C₁₂H₁₈N₂

SMILES:

n1cc(ccc1)CNC1CCCCC1

InChI:

InChI=1/C12H18N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h4-5,8-9,12,14H,1-3,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4218 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.33838	SlogP: 2.7703	Reactive groups: 0

Topological Properties
Globularity: 0.0703824	Sterimol/B1: 2.66471	Sterimol/B2: 2.83348	Sterimol/B3: 3.74175
Sterimol/B4: 4.61664	Sterimol/L: 14.1656

Surface and Volume Properties
Accessible surface: 428.836	Positive charged surface: 337.142	Negative charged surface: 91.6943	Volume: 208.625
Hydrophobic surface: 395.721	Hydrophilic surface: 33.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs00093574
ASINEX-ZINC00215688