MMsINC Database Search


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MMsINC code: MMs02685278

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1CC(CC(=O)C1=C(Nc1ccncc1)C)(C)C

InChI:

InChI=1/C15H18N2O2/c1-10(17-11-4-6-16-7-5-11)14-12(18)8-15(2,3)9-13(14)19/h4-7H,8-9H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4328 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.31911	SlogP: 2.7257	Reactive groups: 1

Topological Properties
Globularity: 0.111253	Sterimol/B1: 2.20217	Sterimol/B2: 2.31304	Sterimol/B3: 4.85634
Sterimol/B4: 5.71207	Sterimol/L: 14.4319

Surface and Volume Properties
Accessible surface: 472.979	Positive charged surface: 319.071	Negative charged surface: 153.908	Volume: 257.5
Hydrophobic surface: 359.696	Hydrophilic surface: 113.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.