MMsINC Database Search


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MMsINC code: MMs00854537

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

OC1CN=C2CCCc3c2n(C1)c1c3cccc1C

InChI:

InChI=1/C16H18N2O/c1-10-4-2-5-12-13-6-3-7-14-16(13)18(15(10)12)9-11(19)8-17-14/h2,4-5,11,19H,3,6-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9258 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.49572	SlogP: 2.71599	Reactive groups: 0

Topological Properties
Globularity: 0.0684868	Sterimol/B1: 2.90154	Sterimol/B2: 3.10537	Sterimol/B3: 4.09327
Sterimol/B4: 6.79162	Sterimol/L: 11.846

Surface and Volume Properties
Accessible surface: 461.091	Positive charged surface: 318.766	Negative charged surface: 136.669	Volume: 252.75
Hydrophobic surface: 392.157	Hydrophilic surface: 68.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.