MMsINC Database Search


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

MMsINC code: MMs00268329

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1cc(ccc1)C)NCCC)C

InChI:

InChI=1/C18H23N5O2/c1-5-9-19-17-20-15-14(16(24)22(4)18(25)21(15)3)23(17)11-13-8-6-7-12(2)10-13/h6-8,10H,5,9,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.16028 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.85733	SlogP: 2.96992	Reactive groups: 0

Topological Properties
Globularity: 0.106889	Sterimol/B1: 2.39448	Sterimol/B2: 3.55909	Sterimol/B3: 3.90707
Sterimol/B4: 9.97778	Sterimol/L: 14.8375

Surface and Volume Properties
Accessible surface: 605.096	Positive charged surface: 451.686	Negative charged surface: 153.41	Volume: 333.75
Hydrophobic surface: 480.559	Hydrophilic surface: 124.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.