MMsINC Database Search


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MMsINC code: MMs03752719

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CCCCCC

InChI:

InChI=1/C20H22N4O3/c1-2-3-4-7-13-24-15-10-6-5-9-14(15)17(25)16(19(24)27)18(26)23-20-21-11-8-12-22-20/h5-6,8-12,27H,2-4,7,13H2,1H3,(H,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9842 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -5.58716	SlogP: 3.4679	Reactive groups: 1

Topological Properties
Globularity: 0.0575874	Sterimol/B1: 2.22597	Sterimol/B2: 2.42728	Sterimol/B3: 4.49847
Sterimol/B4: 10.8079	Sterimol/L: 17.7022

Surface and Volume Properties
Accessible surface: 650.973	Positive charged surface: 450.516	Negative charged surface: 200.458	Volume: 351
Hydrophobic surface: 487.431	Hydrophilic surface: 163.542

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.