MMsINC Database Search


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MMsINC code: MMs00268273

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)NCCCn1ccnc1

InChI:

InChI=1/C17H18N4O/c22-17(19-9-4-11-21-12-10-18-13-21)20-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1954 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.80041	SlogP: 3.5145	Reactive groups: 0

Topological Properties
Globularity: 0.0227875	Sterimol/B1: 3.17227	Sterimol/B2: 3.37174	Sterimol/B3: 3.41726
Sterimol/B4: 6.86984	Sterimol/L: 18.5028

Surface and Volume Properties
Accessible surface: 567.264	Positive charged surface: 378.95	Negative charged surface: 177.957	Volume: 291.875
Hydrophobic surface: 474.281	Hydrophilic surface: 92.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.