MMsINC Database Search


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MMsINC code: MMs00407084

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(CCC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)CC

InChI:

InChI=1/C20H26N2O/c1-3-22-19-9-6-5-8-17(19)18-14-16(10-11-20(18)22)15-21-12-7-13-23-4-2/h5-6,8-11,14,21H,3-4,7,12-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4447 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -4.13041	SlogP: 3.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0642978	Sterimol/B1: 2.17549	Sterimol/B2: 2.31682	Sterimol/B3: 5.88911
Sterimol/B4: 8.18631	Sterimol/L: 19.3385

Surface and Volume Properties
Accessible surface: 641.921	Positive charged surface: 459.472	Negative charged surface: 171.295	Volume: 340.875
Hydrophobic surface: 558.535	Hydrophilic surface: 83.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00407083
ASINEX-ZINC04942793