MMsINC Database Search


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MMsINC code: MMs03068646

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C1N(CCC1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)11-17-10-4-5-14(17)15(18)19/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0963 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.82413	SlogP: 3.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0785429	Sterimol/B1: 2.40308	Sterimol/B2: 3.95197	Sterimol/B3: 4.55983
Sterimol/B4: 4.64286	Sterimol/L: 14.6127

Surface and Volume Properties
Accessible surface: 509.842	Positive charged surface: 352.756	Negative charged surface: 157.086	Volume: 272.625
Hydrophobic surface: 367.694	Hydrophilic surface: 142.148

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.