MMsINC Database Search


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MMsINC code: MMs03150239

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NC(CCC)C)C(CC)c1ccccc1

InChI:

InChI=1/C15H23NO/c1-4-9-12(3)16-15(17)14(5-2)13-10-7-6-8-11-13/h6-8,10-12,14H,4-5,9H2,1-3H3,(H,16,17)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1501 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.68088	SlogP: 3.485	Reactive groups: 0

Topological Properties
Globularity: 0.128239	Sterimol/B1: 3.69541	Sterimol/B2: 3.77863	Sterimol/B3: 4.28463
Sterimol/B4: 6.10249	Sterimol/L: 14.5416

Surface and Volume Properties
Accessible surface: 503.102	Positive charged surface: 344.25	Negative charged surface: 158.852	Volume: 264.625
Hydrophobic surface: 412.112	Hydrophilic surface: 90.99

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