MMsINC Database Search


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MMsINC code: MMs01162650

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O(C)c1cc(NC(=O)N2Cc3c(nc(nc3N(C)C)C)CC2)ccc1

InChI:

InChI=1/C18H23N5O2/c1-12-19-16-8-9-23(11-15(16)17(20-12)22(2)3)18(24)21-13-6-5-7-14(10-13)25-4/h5-7,10H,8-9,11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4523 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.61109	SlogP: 2.71619	Reactive groups: 0

Topological Properties
Globularity: 0.0923488	Sterimol/B1: 2.48627	Sterimol/B2: 5.09963	Sterimol/B3: 5.54461
Sterimol/B4: 6.22184	Sterimol/L: 16.8445

Surface and Volume Properties
Accessible surface: 620.467	Positive charged surface: 486.775	Negative charged surface: 133.692	Volume: 332.875
Hydrophobic surface: 554.562	Hydrophilic surface: 65.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.