MMsINC Database Search


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MMsINC code: MMs03026581

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O(C)c1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H19N3O2/c1-17-5-7-18(8-6-17)15(19)14-10-11-9-12(20-2)3-4-13(11)16-14/h3-4,9-10,16H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1354 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -1.94056	SlogP: 0.147	Reactive groups: 0

Topological Properties
Globularity: 0.0733669	Sterimol/B1: 2.50688	Sterimol/B2: 3.21851	Sterimol/B3: 4.66696
Sterimol/B4: 6.33855	Sterimol/L: 17.0109

Surface and Volume Properties
Accessible surface: 527.554	Positive charged surface: 411.562	Negative charged surface: 110.952	Volume: 276.5
Hydrophobic surface: 414.328	Hydrophilic surface: 113.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03026580
PUBCHEM-ZINC03628285