MMsINC Database Search


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

MMsINC code: MMs01861605

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(CC)c1cc2c3N=CN(CCN4CCNCC4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H23N5O2/c1-2-25-13-3-4-15-14(11-13)16-17(21-15)18(24)23(12-20-16)10-9-22-7-5-19-6-8-22/h3-4,11-12,19,21H,2,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.389 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.61582	SlogP: 1.5874	Reactive groups: 0

Topological Properties
Globularity: 0.0279165	Sterimol/B1: 2.16186	Sterimol/B2: 3.01447	Sterimol/B3: 3.72043
Sterimol/B4: 6.03817	Sterimol/L: 20.9557

Surface and Volume Properties
Accessible surface: 620.386	Positive charged surface: 470.808	Negative charged surface: 143.6	Volume: 329.75
Hydrophobic surface: 459.24	Hydrophilic surface: 161.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01861606
IBS-ZINC02430535