MMsINC Database Search


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MMsINC code: MMs00288532

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NC(CCCC(C)C)C)Cc1ccccc1

InChI:

InChI=1/C16H25NO/c1-13(2)8-7-9-14(3)17-16(18)12-15-10-5-4-6-11-15/h4-6,10-11,13-14H,7-9,12H2,1-3H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9095 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.50955	SlogP: 3.56007	Reactive groups: 0

Topological Properties
Globularity: 0.0528731	Sterimol/B1: 2.75999	Sterimol/B2: 3.37875	Sterimol/B3: 3.69823
Sterimol/B4: 6.73575	Sterimol/L: 16.322

Surface and Volume Properties
Accessible surface: 546.286	Positive charged surface: 382.128	Negative charged surface: 164.157	Volume: 281
Hydrophobic surface: 456.54	Hydrophilic surface: 89.746

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.