MMsINC Database Search


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MMsINC code: MMs03211101

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

N(C(CCCC)C)(c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C18H24N2/c1-3-4-8-15(2)20(17-9-6-5-7-10-17)18-13-11-16(19)12-14-18/h5-7,9-15H,3-4,8,19H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8081 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.74366	SlogP: 4.9856	Reactive groups: 0

Topological Properties
Globularity: 0.382372	Sterimol/B1: 2.20549	Sterimol/B2: 2.99415	Sterimol/B3: 6.4839
Sterimol/B4: 10.1117	Sterimol/L: 11.9891

Surface and Volume Properties
Accessible surface: 532.512	Positive charged surface: 358.656	Negative charged surface: 173.855	Volume: 299.5
Hydrophobic surface: 428.73	Hydrophilic surface: 103.782

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.