MMsINC Database Search


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MMsINC code: MMs00486459

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(C)c1c2NC(CC(c2ccc1)C)(C)C

InChI:

InChI=1/C13H19NO/c1-9-8-13(2,3)14-12-10(9)6-5-7-11(12)15-4/h5-7,9,14H,8H2,1-4H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.387 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.787	SlogP: 3.3929	Reactive groups: 0

Topological Properties
Globularity: 0.14741	Sterimol/B1: 2.34849	Sterimol/B2: 2.51206	Sterimol/B3: 4.21956
Sterimol/B4: 7.35696	Sterimol/L: 10.807

Surface and Volume Properties
Accessible surface: 418.815	Positive charged surface: 314.433	Negative charged surface: 104.383	Volume: 220.75
Hydrophobic surface: 346.029	Hydrophilic surface: 72.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.