MMsINC Database Search


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MMsINC code: MMs01351375

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C15H18N2O/c1-11-7-12(2)10-17(9-11)15(18)14-5-3-13(8-16)4-6-14/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7948 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -2.93364	SlogP: 2.67638	Reactive groups: 0

Topological Properties
Globularity: 0.151396	Sterimol/B1: 1.969	Sterimol/B2: 2.88552	Sterimol/B3: 4.26632
Sterimol/B4: 7.08781	Sterimol/L: 13.8999

Surface and Volume Properties
Accessible surface: 475.28	Positive charged surface: 300.219	Negative charged surface: 175.06	Volume: 251.25
Hydrophobic surface: 325.344	Hydrophilic surface: 149.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.