MMsINC Database Search


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MMsINC code: MMs00050072

Type: Neutral
Formula: C₂₁H₃₀N₂

SMILES:

N(CC)(CC)c1ccc(cc1)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H30N2/c1-5-22(6-2)20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)23(7-3)8-4/h9-16H,5-8,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.923 kcal/mol

Physical Properties
Molecular Weight: 310.485 g/mol	logS: -4.66492	SlogP: 4.96977	Reactive groups: 0

Topological Properties
Globularity: 0.098689	Sterimol/B1: 2.5415	Sterimol/B2: 3.16166	Sterimol/B3: 5.66506
Sterimol/B4: 6.48831	Sterimol/L: 17.0639

Surface and Volume Properties
Accessible surface: 620.641	Positive charged surface: 439.51	Negative charged surface: 181.131	Volume: 351.5
Hydrophobic surface: 499.978	Hydrophilic surface: 120.663

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