MMsINC Database Search


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MMsINC code: MMs01252790

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH2+]Cc1cccnc1)c1ccccc1C(C)C

InChI:

InChI=1/C18H24N2O2/c1-14(2)17-7-3-4-8-18(17)22-13-16(21)12-20-11-15-6-5-9-19-10-15/h3-10,14,16,20-21H,11-13H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3627 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -2.67594	SlogP: 1.9747	Reactive groups: 0

Topological Properties
Globularity: 0.0498919	Sterimol/B1: 2.53978	Sterimol/B2: 2.64073	Sterimol/B3: 4.90352
Sterimol/B4: 7.51965	Sterimol/L: 18.1657

Surface and Volume Properties
Accessible surface: 609.545	Positive charged surface: 445.772	Negative charged surface: 163.773	Volume: 321.625
Hydrophobic surface: 500.332	Hydrophilic surface: 109.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01252789
ENAMINE-ZINC02616589