MMsINC Database Search


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MMsINC code: MMs01692725

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H22N4O/c1-24-18-9-5-4-8-17(18)23-12-10-22(11-13-23)14-19-20-15-6-2-3-7-16(15)21-19/h2-9H,10-14H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.102 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.40443	SlogP: 1.743	Reactive groups: 0

Topological Properties
Globularity: 0.0816957	Sterimol/B1: 2.18974	Sterimol/B2: 3.72054	Sterimol/B3: 4.3444
Sterimol/B4: 7.26918	Sterimol/L: 18.5088

Surface and Volume Properties
Accessible surface: 597.361	Positive charged surface: 444.557	Negative charged surface: 152.803	Volume: 330.875
Hydrophobic surface: 530.412	Hydrophilic surface: 66.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01692724
ENAMINE-ZINC06652143