MMsINC Database Search


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MMsINC code: MMs00407964

Type: Neutral
Formula: C₁₈H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C18H19N5O4/c1-11(24)12-4-6-13(7-5-12)20-14(25)8-9-23-10-19-16-15(23)17(26)22(3)18(27)21(16)2/h4-7,10H,8-9H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3939 kcal/mol

Physical Properties
Molecular Weight: 369.381 g/mol	logS: -2.87895	SlogP: 2.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0332322	Sterimol/B1: 3.17475	Sterimol/B2: 3.55648	Sterimol/B3: 4.90904
Sterimol/B4: 5.10753	Sterimol/L: 20.2444

Surface and Volume Properties
Accessible surface: 625.198	Positive charged surface: 437.79	Negative charged surface: 187.408	Volume: 335.125
Hydrophobic surface: 453.833	Hydrophilic surface: 171.365

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.