MMsINC Database Search


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MMsINC code: MMs01207597

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1C)-c1ccccc1C)C

InChI:

InChI=1/C18H23N3O/c1-13-9-5-6-10-16(13)21-15(3)17(14(2)19-21)18(22)20-11-7-4-8-12-20/h5-6,9-10H,4,7-8,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.802 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.12033	SlogP: 3.42366	Reactive groups: 0

Topological Properties
Globularity: 0.101994	Sterimol/B1: 3.12604	Sterimol/B2: 3.74643	Sterimol/B3: 4.45018
Sterimol/B4: 6.59947	Sterimol/L: 15.5036

Surface and Volume Properties
Accessible surface: 547.619	Positive charged surface: 357.498	Negative charged surface: 190.121	Volume: 307.25
Hydrophobic surface: 509.54	Hydrophilic surface: 38.079

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.