MMsINC Database Search


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MMsINC code: MMs00244996

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O2/c1-24-16-8-3-2-6-14(16)12-21-17(23)15-7-4-11-22(13-15)18-19-9-5-10-20-18/h2-3,5-6,8-10,15H,4,7,11-13H2,1H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0289 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.1166	SlogP: 2.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0870548	Sterimol/B1: 2.25748	Sterimol/B2: 3.7201	Sterimol/B3: 5.47516
Sterimol/B4: 7.83595	Sterimol/L: 14.9065

Surface and Volume Properties
Accessible surface: 597.008	Positive charged surface: 459.392	Negative charged surface: 137.616	Volume: 321.875
Hydrophobic surface: 524.169	Hydrophilic surface: 72.839

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.