MMsINC Database Search


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MMsINC code: MMs01765462

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ncccc1)CC)cccc2

InChI:

InChI=1/C18H17N3O2/c1-2-21(18(23)16-9-5-6-10-19-16)12-14-11-13-7-3-4-8-15(13)20-17(14)22/h3-11H,2,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6367 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.28125	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0979672	Sterimol/B1: 2.21068	Sterimol/B2: 3.60302	Sterimol/B3: 3.86786
Sterimol/B4: 7.5297	Sterimol/L: 15.4127

Surface and Volume Properties
Accessible surface: 535.765	Positive charged surface: 333.988	Negative charged surface: 201.776	Volume: 297
Hydrophobic surface: 425.607	Hydrophilic surface: 110.158

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.