MMsINC Database Search


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MMsINC code: MMs01604547

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O(CCn1c2c(nc1)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C16H18N4O3/c1-11-5-4-6-12(9-11)23-8-7-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-6,9-10H,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1074 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.00697	SlogP: 2.17872	Reactive groups: 0

Topological Properties
Globularity: 0.0773513	Sterimol/B1: 3.22472	Sterimol/B2: 4.53653	Sterimol/B3: 5.00734
Sterimol/B4: 5.54706	Sterimol/L: 17.0152

Surface and Volume Properties
Accessible surface: 565.954	Positive charged surface: 410.437	Negative charged surface: 155.517	Volume: 295.75
Hydrophobic surface: 471.491	Hydrophilic surface: 94.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01604548
ENAMINE-ZINC05263216