MMsINC Database Search


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MMsINC code: MMs01082035

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCCC)c1C

InChI:

InChI=1/C15H18N2O2/c1-3-4-10-16-15(18)13-11(2)19-17-14(13)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0752 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.93013	SlogP: 3.17992	Reactive groups: 0

Topological Properties
Globularity: 0.0546044	Sterimol/B1: 2.23733	Sterimol/B2: 4.35744	Sterimol/B3: 4.63421
Sterimol/B4: 7.69209	Sterimol/L: 14.6234

Surface and Volume Properties
Accessible surface: 514.663	Positive charged surface: 306.233	Negative charged surface: 208.431	Volume: 261.875
Hydrophobic surface: 427.553	Hydrophilic surface: 87.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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.