MMsINC Database Search


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

MMsINC code: MMs01831135

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O=C1N(CC(O)CO)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1)C

InChI:

InChI=1/C18H21N5O4/c1-20-15-14(16(26)23(18(20)27)10-13(25)11-24)22-9-5-8-21(17(22)19-15)12-6-3-2-4-7-12/h2-4,6-7,13,24-25H,5,8-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9848 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -2.98687	SlogP: 1.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0292179	Sterimol/B1: 2.06964	Sterimol/B2: 3.08742	Sterimol/B3: 3.27341
Sterimol/B4: 8.9341	Sterimol/L: 18.2273

Surface and Volume Properties
Accessible surface: 596.89	Positive charged surface: 428.337	Negative charged surface: 168.553	Volume: 338
Hydrophobic surface: 429.465	Hydrophilic surface: 167.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.