MMsINC Database Search


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MMsINC code: MMs01751000

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CC)C)C

InChI:

InChI=1/C18H21N5O2/c1-4-12-5-7-13(8-6-12)22-9-11(2)10-23-14-15(19-17(22)23)21(3)18(25)20-16(14)24/h5-8,11H,4,9-10H2,1-3H3,(H,20,24,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1714 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.68885	SlogP: 2.79927	Reactive groups: 0

Topological Properties
Globularity: 0.0320975	Sterimol/B1: 2.32096	Sterimol/B2: 3.59958	Sterimol/B3: 5.10466
Sterimol/B4: 7.6753	Sterimol/L: 15.7088

Surface and Volume Properties
Accessible surface: 581.488	Positive charged surface: 399.923	Negative charged surface: 181.565	Volume: 320.5
Hydrophobic surface: 389.531	Hydrophilic surface: 191.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.