MMsINC Database Search


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MMsINC code: MMs00807168

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(Nc1c2c(nc(cc2)C)ccc1)CCCC

InChI:

InChI=1/C15H18N2O/c1-3-4-8-15(18)17-14-7-5-6-13-12(14)10-9-11(2)16-13/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3406 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.72847	SlogP: 3.67192	Reactive groups: 0

Topological Properties
Globularity: 0.0242629	Sterimol/B1: 2.55289	Sterimol/B2: 3.57328	Sterimol/B3: 3.98168
Sterimol/B4: 5.772	Sterimol/L: 16.9099

Surface and Volume Properties
Accessible surface: 506.287	Positive charged surface: 335.919	Negative charged surface: 164.669	Volume: 253.625
Hydrophobic surface: 430.401	Hydrophilic surface: 75.886

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.