MMsINC Database Search


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MMsINC code: MMs02196148

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

Nc1ccc(cc1)C(C(CC)c1ccc(N)cc1)CC

InChI:

InChI=1/C18H24N2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18H,3-4,19-20H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0058 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -5.37882	SlogP: 4.5384	Reactive groups: 0

Topological Properties
Globularity: 0.262641	Sterimol/B1: 2.37587	Sterimol/B2: 2.70932	Sterimol/B3: 4.98464
Sterimol/B4: 7.89105	Sterimol/L: 11.3226

Surface and Volume Properties
Accessible surface: 523.536	Positive charged surface: 373.538	Negative charged surface: 149.998	Volume: 296
Hydrophobic surface: 357.773	Hydrophilic surface: 165.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.