MMsINC Database Search


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

MMsINC code: MMs00367309

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C18H21N5O3/c1-4-12-5-7-13(8-6-12)20-14(24)9-10-23-11-19-16-15(23)17(25)22(3)18(26)21(16)2/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7677 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.55582	SlogP: 2.38247	Reactive groups: 0

Topological Properties
Globularity: 0.0332708	Sterimol/B1: 3.28647	Sterimol/B2: 3.48254	Sterimol/B3: 3.78121
Sterimol/B4: 6.38214	Sterimol/L: 19.8186

Surface and Volume Properties
Accessible surface: 630.698	Positive charged surface: 463.083	Negative charged surface: 167.615	Volume: 333.625
Hydrophobic surface: 477.043	Hydrophilic surface: 153.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.