MMsINC Database Search


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MMsINC code: MMs03090334

Type: Ionized
Formula: C₁₅H₂₂N₃O₂+

SMILES:

O(C(=O)NC)c1cc2c(N(C3C[NH+](CC23C)C)C)cc1

InChI:

InChI=1/C15H21N3O2/c1-15-9-17(3)8-13(15)18(4)12-6-5-10(7-11(12)15)20-14(19)16-2/h5-7,13H,8-9H2,1-4H3,(H,16,19)/p+1/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4852 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -1.78221	SlogP: 0.0092	Reactive groups: 0

Topological Properties
Globularity: 0.143193	Sterimol/B1: 2.10752	Sterimol/B2: 3.30754	Sterimol/B3: 6.15233
Sterimol/B4: 6.19452	Sterimol/L: 14.3416

Surface and Volume Properties
Accessible surface: 527.393	Positive charged surface: 444.29	Negative charged surface: 83.103	Volume: 281
Hydrophobic surface: 403.979	Hydrophilic surface: 123.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03090333
PUBCHEM-ZINC04097184