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MMsINC code: MMs02128610

Type: Neutral
Formula: C₁₂H₁₈N₂

SMILES:

N1CCN(CC1C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7734 kcal/mol

Physical Properties
Molecular Weight: 190.29 g/mol	logS: -1.49932	SlogP: 1.7467	Reactive groups: 0

Topological Properties
Globularity: 0.105461	Sterimol/B1: 3.08626	Sterimol/B2: 3.24967	Sterimol/B3: 3.6403
Sterimol/B4: 4.99911	Sterimol/L: 13.3473

Surface and Volume Properties
Accessible surface: 421.968	Positive charged surface: 310.195	Negative charged surface: 111.773	Volume: 212
Hydrophobic surface: 370.73	Hydrophilic surface: 51.238

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

MMs02128612
MAYBRIDGE-ZINC00079058