MMsINC Database Search


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MMsINC code: MMs02334066

Type: Tautomer
Formula: C₁₆H₂₄N₂

SMILES:

N1CCC2(CCN(CC2)Cc2ccccc2)CC1

InChI:

InChI=1/C16H24N2/c1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16/h1-5,17H,6-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3148 kcal/mol

Physical Properties
Molecular Weight: 244.382 g/mol	logS: -2.07892	SlogP: 2.9186	Reactive groups: 0

Topological Properties
Globularity: 0.125589	Sterimol/B1: 3.04119	Sterimol/B2: 3.33733	Sterimol/B3: 4.32301
Sterimol/B4: 4.8173	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 478.257	Positive charged surface: 362.711	Negative charged surface: 115.545	Volume: 263.875
Hydrophobic surface: 444.272	Hydrophilic surface: 33.985

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

search links for this molecule:

Parent related molecule:

MMs02334065
NCID-ZINC01705552