MMsINC Database Search


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MMsINC code: MMs01138488

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCC)C

InChI:

InChI=1/C20H23N3O2/c1-4-13-21-14(2)19-22-16-10-6-5-9-15(16)20(24)23(19)17-11-7-8-12-18(17)25-3/h5-12,14,21H,4,13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7124 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.55844	SlogP: 2.7475	Reactive groups: 0

Topological Properties
Globularity: 0.279696	Sterimol/B1: 4.06843	Sterimol/B2: 4.20776	Sterimol/B3: 5.77551
Sterimol/B4: 8.88213	Sterimol/L: 14.7277

Surface and Volume Properties
Accessible surface: 617.698	Positive charged surface: 426.892	Negative charged surface: 190.806	Volume: 348.625
Hydrophobic surface: 532.223	Hydrophilic surface: 85.475

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01138487
COMGENEX-ZINC04421929