MMsINC Database Search


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MMsINC code: MMs02075388

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C(C)(C)C)cc(c23)C1C

InChI:

InChI=1/C17H22N2O2/c1-10-13-9-12(18-16(21)17(2,3)4)8-11-6-5-7-19(14(11)13)15(10)20/h8-10H,5-7H2,1-4H3,(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9255 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.06702	SlogP: 3.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0607883	Sterimol/B1: 2.32668	Sterimol/B2: 2.93409	Sterimol/B3: 4.01966
Sterimol/B4: 8.10692	Sterimol/L: 14.5033

Surface and Volume Properties
Accessible surface: 535.123	Positive charged surface: 370.285	Negative charged surface: 164.838	Volume: 287.125
Hydrophobic surface: 399.362	Hydrophilic surface: 135.761

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.