MMsINC Database Search


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MMsINC code: MMs00020705

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1(CCN(CC1)C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6463 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.30306	SlogP: 1.7004	Reactive groups: 0

Topological Properties
Globularity: 0.120323	Sterimol/B1: 2.78787	Sterimol/B2: 3.06745	Sterimol/B3: 3.94338
Sterimol/B4: 5.01342	Sterimol/L: 13.1915

Surface and Volume Properties
Accessible surface: 423.001	Positive charged surface: 335.602	Negative charged surface: 87.3995	Volume: 211.5
Hydrophobic surface: 413.814	Hydrophilic surface: 9.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00020707
ALFAAESAR-ZINC00237662