MMsINC Database Search


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MMsINC code: MMs00052081

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

NC(CN1CCCC1)c1ccccc1

InChI:

InChI=1/C12H18N2/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,13H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0128 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.50007	SlogP: 1.8777	Reactive groups: 0

Topological Properties
Globularity: 0.0954541	Sterimol/B1: 2.54859	Sterimol/B2: 3.39199	Sterimol/B3: 3.75853
Sterimol/B4: 3.86105	Sterimol/L: 13.1926

Surface and Volume Properties
Accessible surface: 424.805	Positive charged surface: 309.563	Negative charged surface: 115.242	Volume: 210.75
Hydrophobic surface: 385.025	Hydrophilic surface: 39.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00052083
APOLLO-ZINC02386717