MMsINC Database Search


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MMsINC code: MMs00500960

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C18H17N3O2/c22-17(14-6-2-1-3-7-14)20-10-12-21(13-11-20)18-19-15-8-4-5-9-16(15)23-18/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.963 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.52736	SlogP: 2.7902	Reactive groups: 0

Topological Properties
Globularity: 0.0745239	Sterimol/B1: 2.38114	Sterimol/B2: 3.46534	Sterimol/B3: 4.37743
Sterimol/B4: 6.46713	Sterimol/L: 16.6042

Surface and Volume Properties
Accessible surface: 551.106	Positive charged surface: 349.823	Negative charged surface: 201.283	Volume: 295
Hydrophobic surface: 469.058	Hydrophilic surface: 82.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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.