MMsINC Database Search


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

MMsINC code: MMs01423403

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1cc2nc[nH]c2cc1)(C)C

InChI:

InChI=1/C16H22N4O2/c1-16(2,20-5-7-22-8-6-20)10-17-15(21)12-3-4-13-14(9-12)19-11-18-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,21)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3564 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.77011	SlogP: -0.0136	Reactive groups: 0

Topological Properties
Globularity: 0.100991	Sterimol/B1: 2.61046	Sterimol/B2: 3.17225	Sterimol/B3: 4.2018
Sterimol/B4: 6.55037	Sterimol/L: 14.6652

Surface and Volume Properties
Accessible surface: 534.622	Positive charged surface: 416.071	Negative charged surface: 118.551	Volume: 302
Hydrophobic surface: 410.596	Hydrophilic surface: 124.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01423402
ENAMINE-ZINC03406964