MMsINC Database Search


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MMsINC code: MMs02708722

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(Nc1ccccc1C)c1nc[nH]c1C(=O)NC1CCCCC1

InChI:

InChI=1/C18H22N4O2/c1-12-7-5-6-10-14(12)22-18(24)16-15(19-11-20-16)17(23)21-13-8-3-2-4-9-13/h5-7,10-11,13H,2-4,8-9H2,1H3,(H,19,20)(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3717 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.04267	SlogP: 3.03292	Reactive groups: 0

Topological Properties
Globularity: 0.0432994	Sterimol/B1: 2.77882	Sterimol/B2: 4.31796	Sterimol/B3: 5.71951
Sterimol/B4: 5.8972	Sterimol/L: 16.8

Surface and Volume Properties
Accessible surface: 598.877	Positive charged surface: 430.655	Negative charged surface: 168.222	Volume: 317
Hydrophobic surface: 505.867	Hydrophilic surface: 93.01

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.