MMsINC Database Search


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MMsINC code: MMs03116972

Type: Neutral
Formula: C₂₂H₃₆N₄O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)NCCCC)cc1)CCCCCC

InChI:

InChI=1/C22H36N4O2/c1-3-5-7-8-9-21(27)24-19-10-12-20(13-11-19)25-15-17-26(18-16-25)22(28)23-14-6-4-2/h10-13H,3-9,14-18H2,1-2H3,(H,23,28)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.78 kcal/mol

Physical Properties
Molecular Weight: 388.556 g/mol	logS: -4.88523	SlogP: 4.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0224186	Sterimol/B1: 3.01689	Sterimol/B2: 3.5113	Sterimol/B3: 4.51428
Sterimol/B4: 6.29123	Sterimol/L: 26.7142

Surface and Volume Properties
Accessible surface: 775.694	Positive charged surface: 600.745	Negative charged surface: 174.949	Volume: 410.25
Hydrophobic surface: 632.106	Hydrophilic surface: 143.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.