MMsINC Database Search


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MMsINC code: MMs02248820

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1CCNC(C)(C)C1c1ccccc1

InChI:

InChI=1/C12H18N2/c1-12(2)11(13-8-9-14-12)10-6-4-3-5-7-10/h3-7,11,13-14H,8-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1233 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.69558	SlogP: 1.7946	Reactive groups: 0

Topological Properties
Globularity: 0.233026	Sterimol/B1: 2.13526	Sterimol/B2: 3.30637	Sterimol/B3: 4.3601
Sterimol/B4: 5.82815	Sterimol/L: 11.9841

Surface and Volume Properties
Accessible surface: 393.109	Positive charged surface: 273.67	Negative charged surface: 119.439	Volume: 206.625
Hydrophobic surface: 324.996	Hydrophilic surface: 68.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02248821
NCID-ZINC01594481