MMsINC Database Search


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MMsINC code: MMs00059301

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)C2CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6845 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.24162	SlogP: 2.24517	Reactive groups: 0

Topological Properties
Globularity: 0.0427624	Sterimol/B1: 2.55241	Sterimol/B2: 3.19513	Sterimol/B3: 3.43339
Sterimol/B4: 8.3281	Sterimol/L: 15.6952

Surface and Volume Properties
Accessible surface: 530.99	Positive charged surface: 366.025	Negative charged surface: 159.864	Volume: 260.125
Hydrophobic surface: 383.147	Hydrophilic surface: 147.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.