MMsINC Database Search


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MMsINC code: MMs02312996

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O1C(NC(CC1C)(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-10-9-13(2,3)14-12(15-10)11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9609 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.48099	SlogP: 2.9577	Reactive groups: 0

Topological Properties
Globularity: 0.191952	Sterimol/B1: 2.36396	Sterimol/B2: 2.56409	Sterimol/B3: 4.52716
Sterimol/B4: 7.31935	Sterimol/L: 12.1139

Surface and Volume Properties
Accessible surface: 439.797	Positive charged surface: 283.767	Negative charged surface: 156.03	Volume: 223.375
Hydrophobic surface: 370.85	Hydrophilic surface: 68.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.