MMsINC Database Search


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MMsINC code: MMs00807466

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1c(nnc1-c1cc(NC(=O)CC)ccc1)-c1ccccc1C

InChI:

InChI=1/C18H17N3O2/c1-3-16(22)19-14-9-6-8-13(11-14)17-20-21-18(23-17)15-10-5-4-7-12(15)2/h4-11H,3H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1127 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.92271	SlogP: 4.06052	Reactive groups: 0

Topological Properties
Globularity: 0.0109277	Sterimol/B1: 2.13596	Sterimol/B2: 2.5598	Sterimol/B3: 3.22154
Sterimol/B4: 8.54484	Sterimol/L: 17.6181

Surface and Volume Properties
Accessible surface: 568.591	Positive charged surface: 343.576	Negative charged surface: 225.016	Volume: 298
Hydrophobic surface: 454.882	Hydrophilic surface: 113.709

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.