MMsINC Database Search


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MMsINC code: MMs00291760

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(C(=O)c1cc(N)c(N2CC[NH+](CC2)Cc2ccccc2)cc1)C

InChI:

InChI=1/C19H23N3O2/c1-24-19(23)16-7-8-18(17(20)13-16)22-11-9-21(10-12-22)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.053 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.20514	SlogP: 1.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0590891	Sterimol/B1: 3.00335	Sterimol/B2: 3.28188	Sterimol/B3: 4.77655
Sterimol/B4: 4.93765	Sterimol/L: 19.2445

Surface and Volume Properties
Accessible surface: 608.477	Positive charged surface: 446.988	Negative charged surface: 161.489	Volume: 335.125
Hydrophobic surface: 496.792	Hydrophilic surface: 111.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00291759
ASINEX-ZINC03882784