MMsINC Database Search


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MMsINC code: MMs00325415

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NCCCOC)C

InChI:

InChI=1/C18H21N5O4/c1-22-15-14(16(25)21-18(22)26)23(17(20-15)19-9-6-10-27-2)11-13(24)12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H,19,20)(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.24923 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -3.63618	SlogP: 1.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0689361	Sterimol/B1: 2.76502	Sterimol/B2: 3.42519	Sterimol/B3: 3.94635
Sterimol/B4: 11.6714	Sterimol/L: 15.7829

Surface and Volume Properties
Accessible surface: 653.804	Positive charged surface: 469.826	Negative charged surface: 183.978	Volume: 341.125
Hydrophobic surface: 473.81	Hydrophilic surface: 179.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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.