MMsINC Database Search


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

MMsINC code: MMs01737283

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C1C(C(=O)C)C(N(CCCn2ccnc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H19N3O3/c1-13(22)15-16(14-6-3-2-4-7-14)21(18(24)17(15)23)10-5-9-20-11-8-19-12-20/h2-4,6-8,11-12,15-16H,5,9-10H2,1H3/t15-,16-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2501 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.49474	SlogP: 1.9929	Reactive groups: 0

Topological Properties
Globularity: 0.188839	Sterimol/B1: 2.21873	Sterimol/B2: 2.91892	Sterimol/B3: 5.83082
Sterimol/B4: 9.17454	Sterimol/L: 13.8169

Surface and Volume Properties
Accessible surface: 577.374	Positive charged surface: 356.948	Negative charged surface: 220.425	Volume: 311.625
Hydrophobic surface: 438.49	Hydrophilic surface: 138.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01737284 IBS-ZINC00487940	MMs01737285 IBS-ZINC00487940	MMs01737286 IBS-ZINC00487940
MMs01737287 IBS-ZINC00487940