MMsINC Database Search


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MMsINC code: MMs02067486

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C23H24N4O3/c1-2-30-20-8-6-17(7-9-20)23(28)24-19-5-3-4-18(16-19)21-10-11-22(26-25-21)27-12-14-29-15-13-27/h3-11,16H,2,12-15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.598 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.39247	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0190788	Sterimol/B1: 2.69826	Sterimol/B2: 3.71861	Sterimol/B3: 3.93672
Sterimol/B4: 9.1515	Sterimol/L: 21.9392

Surface and Volume Properties
Accessible surface: 710.875	Positive charged surface: 466.85	Negative charged surface: 238.903	Volume: 389.5
Hydrophobic surface: 578.795	Hydrophilic surface: 132.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.