MMsINC Database Search


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MMsINC code: MMs01146445

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

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

InChI:

InChI=1/C21H25N3O2/c1-4-14-22-15(3)20-23-17-11-7-6-10-16(17)21(25)24(20)18-12-8-9-13-19(18)26-5-2/h6-13,15,22H,4-5,14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8469 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.88565	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.292765	Sterimol/B1: 3.06531	Sterimol/B2: 5.09043	Sterimol/B3: 5.56606
Sterimol/B4: 8.51025	Sterimol/L: 15.2269

Surface and Volume Properties
Accessible surface: 616.012	Positive charged surface: 402.309	Negative charged surface: 213.702	Volume: 362
Hydrophobic surface: 520.095	Hydrophilic surface: 95.917

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

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Parent related molecule:

MMs01146444
COMGENEX-ZINC04561667