MMsINC Database Search


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

MMsINC code: MMs01192713

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C(C)C)CCNC(=O)C1CCCC1

InChI:

InChI=1/C19H25N3O3/c1-12(2)22-16-8-7-14(19(24)25)11-15(16)21-17(22)9-10-20-18(23)13-5-3-4-6-13/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7826 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.70113	SlogP: 3.25977	Reactive groups: 0

Topological Properties
Globularity: 0.0500938	Sterimol/B1: 2.4843	Sterimol/B2: 2.80481	Sterimol/B3: 4.32279
Sterimol/B4: 7.97592	Sterimol/L: 19.4735

Surface and Volume Properties
Accessible surface: 625.765	Positive charged surface: 423.961	Negative charged surface: 201.804	Volume: 337.5
Hydrophobic surface: 427.602	Hydrophilic surface: 198.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01192714
COMGENEX-ZINC06722053