MMsINC Database Search


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MMsINC code: MMs00132340

Type: Neutral
Formula: C₁₇H₁₈N₄O₃

SMILES:

o1cccc1C(=O)NNC(=O)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C17H18N4O3/c1-11-8-13-14(9-12(11)2)21(10-18-13)6-5-16(22)19-20-17(23)15-4-3-7-24-15/h3-4,7-10H,5-6H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8571 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -4.50488	SlogP: 2.36384	Reactive groups: 0

Topological Properties
Globularity: 0.0366357	Sterimol/B1: 3.22782	Sterimol/B2: 3.44164	Sterimol/B3: 3.98185
Sterimol/B4: 6.6708	Sterimol/L: 19.8378

Surface and Volume Properties
Accessible surface: 603.15	Positive charged surface: 353.779	Negative charged surface: 249.371	Volume: 310.125
Hydrophobic surface: 456.083	Hydrophilic surface: 147.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.