MMsINC Database Search


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MMsINC code: MMs00192899

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCCc2c1cccc2)C

InChI:

InChI=1/C18H19N5O3/c1-20-16-15(17(25)21(2)18(20)26)22(11-19-16)10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8,11H,5,7,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8593 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -2.96441	SlogP: 1.77067	Reactive groups: 0

Topological Properties
Globularity: 0.142133	Sterimol/B1: 2.33618	Sterimol/B2: 4.14829	Sterimol/B3: 5.01638
Sterimol/B4: 6.43754	Sterimol/L: 15.931

Surface and Volume Properties
Accessible surface: 584.031	Positive charged surface: 429.37	Negative charged surface: 154.661	Volume: 324
Hydrophobic surface: 483.008	Hydrophilic surface: 101.023

Pharmacophoric Properties
Hydrogen bond donors: 0	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.