MMsINC Database Search


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MMsINC code: MMs01964111

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)CC

InChI:

InChI=1/C18H23N5O/c1-4-18(24)20-14-5-6-16-15(9-14)21-17(23(16)10-13(2)3)11-22-8-7-19-12-22/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8029 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.93851	SlogP: 3.8184	Reactive groups: 0

Topological Properties
Globularity: 0.0590367	Sterimol/B1: 3.73849	Sterimol/B2: 3.77343	Sterimol/B3: 5.25416
Sterimol/B4: 6.4455	Sterimol/L: 16.2491

Surface and Volume Properties
Accessible surface: 598.149	Positive charged surface: 425.12	Negative charged surface: 173.029	Volume: 325.875
Hydrophobic surface: 428.764	Hydrophilic surface: 169.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.