MMsINC Database Search


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MMsINC code: MMs03068645

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

OC(=O)C1N(CCC1)Cc1cc(cc(c1)C)C(C)(C)C

InChI:

InChI=1/C17H25NO2/c1-12-8-13(10-14(9-12)17(2,3)4)11-18-7-5-6-15(18)16(19)20/h8-10,15H,5-7,11H2,1-4H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5151 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -4.29805	SlogP: 3.60792	Reactive groups: 0

Topological Properties
Globularity: 0.105216	Sterimol/B1: 2.05862	Sterimol/B2: 3.07448	Sterimol/B3: 4.06109
Sterimol/B4: 8.81512	Sterimol/L: 13.8015

Surface and Volume Properties
Accessible surface: 538.248	Positive charged surface: 378.139	Negative charged surface: 160.109	Volume: 294.125
Hydrophobic surface: 398.677	Hydrophilic surface: 139.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.