MMsINC Database Search


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MMsINC code: MMs03415787

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N(C)(C)c1ccc(cc1)C(Nc1ccccc1)CC=C

InChI:

InChI=1/C18H22N2/c1-4-8-18(19-16-9-6-5-7-10-16)15-11-13-17(14-12-15)20(2)3/h4-7,9-14,18-19H,1,8H2,2-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.823 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -3.56825	SlogP: 4.5774	Reactive groups: 0

Topological Properties
Globularity: 0.0810862	Sterimol/B1: 2.374	Sterimol/B2: 4.76216	Sterimol/B3: 4.84685
Sterimol/B4: 5.26819	Sterimol/L: 15.8774

Surface and Volume Properties
Accessible surface: 540.554	Positive charged surface: 363.344	Negative charged surface: 177.211	Volume: 292.625
Hydrophobic surface: 488.197	Hydrophilic surface: 52.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.