MMsINC Database Search


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MMsINC code: MMs01746884

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)C)C)C

InChI:

InChI=1/C18H21N5O2/c1-11-5-7-13(8-6-11)22-9-12(2)10-23-14-15(19-17(22)23)20(3)18(25)21(4)16(14)24/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9391 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -4.06764	SlogP: 2.88752	Reactive groups: 0

Topological Properties
Globularity: 0.0264729	Sterimol/B1: 2.66795	Sterimol/B2: 3.28611	Sterimol/B3: 3.51264
Sterimol/B4: 8.72415	Sterimol/L: 16.0324

Surface and Volume Properties
Accessible surface: 576.01	Positive charged surface: 412.325	Negative charged surface: 163.685	Volume: 322.125
Hydrophobic surface: 459.212	Hydrophilic surface: 116.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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.