MMsINC Database Search


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MMsINC code: MMs00716345

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NCC(CCCC)CC)Cc1ccccc1

InChI:

InChI=1/C16H25NO/c1-3-5-9-14(4-2)13-17-16(18)12-15-10-7-6-8-11-15/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0223 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.38411	SlogP: 3.56167	Reactive groups: 0

Topological Properties
Globularity: 0.047446	Sterimol/B1: 3.0627	Sterimol/B2: 3.23958	Sterimol/B3: 3.48438
Sterimol/B4: 5.34537	Sterimol/L: 18.2626

Surface and Volume Properties
Accessible surface: 552.574	Positive charged surface: 381.688	Negative charged surface: 170.886	Volume: 279.125
Hydrophobic surface: 472.609	Hydrophilic surface: 79.965

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.