MMsINC Database Search


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MMsINC code: MMs02235434

Type: Neutral
Formula: C₂₂H₃₆N₂O

SMILES:

O(C)c1cc2CCCN(c2cc1)CCCCCCCN1CCCCC1

InChI:

InChI=1/C22H36N2O/c1-25-21-12-13-22-20(19-21)11-10-18-24(22)17-9-4-2-3-6-14-23-15-7-5-8-16-23/h12-13,19H,2-11,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.514 kcal/mol

Physical Properties
Molecular Weight: 344.543 g/mol	logS: -3.72265	SlogP: 4.88417	Reactive groups: 0

Topological Properties
Globularity: 0.0228355	Sterimol/B1: 1.969	Sterimol/B2: 3.51413	Sterimol/B3: 3.74284
Sterimol/B4: 8.69629	Sterimol/L: 22.2336

Surface and Volume Properties
Accessible surface: 686.834	Positive charged surface: 574.58	Negative charged surface: 112.254	Volume: 380.875
Hydrophobic surface: 666.143	Hydrophilic surface: 20.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs02235435
NCID-ZINC01577060