MMsINC Database Search


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MMsINC code: MMs01606041

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O(C)c1ccc(cc1)CC[NH2+]Cc1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C19H21N3O/c1-23-19-8-4-16(5-9-19)10-11-20-14-17-2-6-18(7-3-17)22-13-12-21-15-22/h2-9,12-13,15,20H,10-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1588 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -3.30283	SlogP: 2.45337	Reactive groups: 0

Topological Properties
Globularity: 0.0206775	Sterimol/B1: 2.97483	Sterimol/B2: 3.01374	Sterimol/B3: 3.4281
Sterimol/B4: 4.63486	Sterimol/L: 21.9458

Surface and Volume Properties
Accessible surface: 624.063	Positive charged surface: 436.325	Negative charged surface: 187.739	Volume: 324.5
Hydrophobic surface: 539.45	Hydrophilic surface: 84.613

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:

MMs01606040
ENAMINE-ZINC05268024