MMsINC Database Search


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MMsINC code: MMs03232506

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NC(CCCC(C)C)C)c1ccccc1

InChI:

InChI=1/C15H23NO/c1-12(2)8-7-9-13(3)16-15(17)14-10-5-4-6-11-14/h4-6,10-13H,7-9H2,1-3H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5994 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.44808	SlogP: 3.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0798253	Sterimol/B1: 2.3673	Sterimol/B2: 3.15088	Sterimol/B3: 3.67099
Sterimol/B4: 8.00333	Sterimol/L: 14.7765

Surface and Volume Properties
Accessible surface: 512.913	Positive charged surface: 342.171	Negative charged surface: 170.742	Volume: 262.75
Hydrophobic surface: 421.088	Hydrophilic surface: 91.825

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.