MMsINC Database Search


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MMsINC code: MMs00432039

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(CCC(C)C)C(=O)c2c3c1ccc(N)c3ccc2

InChI:

InChI=1/C17H18N2O2/c1-10(2)8-9-19-16(20)12-5-3-4-11-14(18)7-6-13(15(11)12)17(19)21/h3-7,10H,8-9,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9383 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.09291	SlogP: 3.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0471973	Sterimol/B1: 2.54329	Sterimol/B2: 4.09441	Sterimol/B3: 4.21919
Sterimol/B4: 5.59154	Sterimol/L: 15.2292

Surface and Volume Properties
Accessible surface: 507.154	Positive charged surface: 313.549	Negative charged surface: 182.409	Volume: 275.5
Hydrophobic surface: 356.518	Hydrophilic surface: 150.636

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.