MMsINC Database Search


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MMsINC code: MMs03150154

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NCC(CCCC)CC)c1ccc(cc1)C

InChI:

InChI=1/C16H25NO/c1-4-6-7-14(5-2)12-17-16(18)15-10-8-13(3)9-11-15/h8-11,14H,4-7,12H2,1-3H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3773 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.79656	SlogP: 3.94122	Reactive groups: 0

Topological Properties
Globularity: 0.0538356	Sterimol/B1: 2.4752	Sterimol/B2: 2.88324	Sterimol/B3: 5.19566
Sterimol/B4: 5.23622	Sterimol/L: 18.2612

Surface and Volume Properties
Accessible surface: 542.352	Positive charged surface: 360.836	Negative charged surface: 181.516	Volume: 278
Hydrophobic surface: 461.995	Hydrophilic surface: 80.357

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.