MMsINC Database Search


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MMsINC code: MMs01706411

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H19N5O3/c24-16(12-23-14-4-1-2-5-15(14)26-13-17(23)25)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-7H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.071 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -3.12197	SlogP: 0.5508	Reactive groups: 0

Topological Properties
Globularity: 0.0779416	Sterimol/B1: 2.68186	Sterimol/B2: 2.95676	Sterimol/B3: 4.46408
Sterimol/B4: 7.59555	Sterimol/L: 16.7443

Surface and Volume Properties
Accessible surface: 592.233	Positive charged surface: 431.275	Negative charged surface: 160.959	Volume: 326.875
Hydrophobic surface: 485.574	Hydrophilic surface: 106.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.