MMsINC Database Search


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MMsINC code: MMs01247834

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCC1CCCC1

InChI:

InChI=1/C22H26N2O/c1-2-24-20-10-6-5-9-18(20)19-15-17(12-13-21(19)24)23-22(25)14-11-16-7-3-4-8-16/h5-6,9-10,12-13,15-16H,2-4,7-8,11,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9076 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -6.62796	SlogP: 5.9897	Reactive groups: 0

Topological Properties
Globularity: 0.0280143	Sterimol/B1: 2.67364	Sterimol/B2: 3.46213	Sterimol/B3: 4.3335
Sterimol/B4: 7.73908	Sterimol/L: 18.7433

Surface and Volume Properties
Accessible surface: 635.512	Positive charged surface: 428.166	Negative charged surface: 195.687	Volume: 351.5
Hydrophobic surface: 570.628	Hydrophilic surface: 64.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.