MMsINC Database Search


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MMsINC code: MMs00236914

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-9-4-3-8-15(16)21-17(23)14-7-5-12-22(13-14)18-19-10-6-11-20-18/h3-4,6,8-11,14H,2,5,7,12-13H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6559 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.49977	SlogP: 2.7304	Reactive groups: 0

Topological Properties
Globularity: 0.13442	Sterimol/B1: 2.15462	Sterimol/B2: 2.43191	Sterimol/B3: 6.03653
Sterimol/B4: 7.73121	Sterimol/L: 15.3698

Surface and Volume Properties
Accessible surface: 614.292	Positive charged surface: 461.083	Negative charged surface: 153.209	Volume: 321.5
Hydrophobic surface: 527.713	Hydrophilic surface: 86.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.