MMsINC Database Search


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MMsINC code: MMs00084716

Type: Neutral
Formula: C₁₅H₂₀N₃O₃+

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCC[N+](C)(C)C)cccc2

InChI:

InChI=1/C15H19N3O3/c1-18(2,3)9-8-16-14(20)12-13(19)10-6-4-5-7-11(10)17-15(12)21/h4-7H,8-9H2,1-3H3,(H2-,16,17,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3283 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -1.83894	SlogP: 0.7302	Reactive groups: 0

Topological Properties
Globularity: 0.050625	Sterimol/B1: 3.04864	Sterimol/B2: 3.08957	Sterimol/B3: 4.63837
Sterimol/B4: 5.65077	Sterimol/L: 16.7324

Surface and Volume Properties
Accessible surface: 527.196	Positive charged surface: 381.518	Negative charged surface: 145.677	Volume: 277.875
Hydrophobic surface: 334.679	Hydrophilic surface: 192.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.