MMsINC Database Search


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MMsINC code: MMs00123402

Type: Ionized
Formula: C₁₉H₃₂N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C19H30N2O2/c1-22-18-9-8-16(19(14-18)23-2)15-20-10-12-21(13-11-20)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.817 kcal/mol

Physical Properties
Molecular Weight: 320.477 g/mol	logS: -2.82618	SlogP: 0.5863	Reactive groups: 0

Topological Properties
Globularity: 0.103002	Sterimol/B1: 2.3786	Sterimol/B2: 4.14861	Sterimol/B3: 4.66131
Sterimol/B4: 6.13193	Sterimol/L: 18.0958

Surface and Volume Properties
Accessible surface: 608.531	Positive charged surface: 528.956	Negative charged surface: 79.5744	Volume: 348.5
Hydrophobic surface: 567.233	Hydrophilic surface: 41.298

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00123401
ASINEX-ZINC00355288