MMsINC Database Search


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

MMsINC code: MMs01025748

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O1CCN(CC1)CCNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C18H21N5O3/c24-16(19-6-8-21-9-11-26-12-10-21)13-23-17-14(3-1-5-20-17)22-7-2-4-15(22)18(23)25/h1-5,7H,6,8-13H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5684 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -1.33245	SlogP: 0.2809	Reactive groups: 0

Topological Properties
Globularity: 0.0630277	Sterimol/B1: 2.4555	Sterimol/B2: 3.70029	Sterimol/B3: 4.1264
Sterimol/B4: 8.31625	Sterimol/L: 18.1382

Surface and Volume Properties
Accessible surface: 620.073	Positive charged surface: 444.058	Negative charged surface: 176.016	Volume: 330.625
Hydrophobic surface: 489.638	Hydrophilic surface: 130.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01025749
CHEMDIV-ZINC06797259