MMsINC Database Search


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MMsINC code: MMs03065724

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O(C)c1ccc(cc1C(N)C1CC1)C(C)C

InChI:

InChI=1/C14H21NO/c1-9(2)11-6-7-13(16-3)12(8-11)14(15)10-4-5-10/h6-10,14H,4-5,15H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4511 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.23325	SlogP: 3.3239	Reactive groups: 0

Topological Properties
Globularity: 0.1316	Sterimol/B1: 2.23109	Sterimol/B2: 3.43428	Sterimol/B3: 5.12616
Sterimol/B4: 6.02366	Sterimol/L: 12.4078

Surface and Volume Properties
Accessible surface: 475.827	Positive charged surface: 356.94	Negative charged surface: 118.887	Volume: 243.375
Hydrophobic surface: 352.117	Hydrophilic surface: 123.71

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.