MMsINC Database Search


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MMsINC code: MMs01613695

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O1CCCC1CNC(=O)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C18H17N3O2/c22-18(19-11-12-5-4-10-23-12)13-6-3-9-16-17(13)21-15-8-2-1-7-14(15)20-16/h1-3,6-9,12H,4-5,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.678 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.34071	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0210114	Sterimol/B1: 3.2344	Sterimol/B2: 3.23994	Sterimol/B3: 3.54662
Sterimol/B4: 7.25534	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 560.978	Positive charged surface: 368.919	Negative charged surface: 192.059	Volume: 293.75
Hydrophobic surface: 472.147	Hydrophilic surface: 88.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.