MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02669866

Type: Ionized
Formula: C₁₅H₁₈N₃O₂+

SMILES:

O(C(=O)c1c2nc[nH]c2ccc1)C1C2CC[NH+](C1)CC2

InChI:

InChI=1/C15H17N3O2/c19-15(11-2-1-3-12-14(11)17-9-16-12)20-13-8-18-6-4-10(13)5-7-18/h1-3,9-10,13H,4-8H2,(H,16,17)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3674 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -2.83736	SlogP: 0.3968	Reactive groups: 0

Topological Properties
Globularity: 0.0875588	Sterimol/B1: 2.56879	Sterimol/B2: 3.44552	Sterimol/B3: 3.91514
Sterimol/B4: 6.8336	Sterimol/L: 14.1705

Surface and Volume Properties
Accessible surface: 493.549	Positive charged surface: 383.909	Negative charged surface: 109.64	Volume: 262.875
Hydrophobic surface: 378.525	Hydrophilic surface: 115.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02669865
PUBCHEM-ZINC00385645