MMsINC Database Search


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MMsINC code: MMs01711906

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O=C1N(N(C(=O)C1CC[NH+](CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N3O2/c1-3-22(4-2)16-15-19-20(25)23(17-11-7-5-8-12-17)24(21(19)26)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6279 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.11835	SlogP: 1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.114945	Sterimol/B1: 2.27725	Sterimol/B2: 5.50525	Sterimol/B3: 6.61575
Sterimol/B4: 6.76991	Sterimol/L: 15.6803

Surface and Volume Properties
Accessible surface: 641.488	Positive charged surface: 411.321	Negative charged surface: 230.167	Volume: 366.125
Hydrophobic surface: 529.178	Hydrophilic surface: 112.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01711905
ENAMINE-ZINC06891364