MMsINC Database Search


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MMsINC code: MMs03018621

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(Nc1ccccc1)NCC(CCC)CCC

InChI:

InChI=1/C15H24N2O/c1-3-8-13(9-4-2)12-16-15(18)17-14-10-6-5-7-11-14/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4477 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -4.21982	SlogP: 4.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0516989	Sterimol/B1: 2.55571	Sterimol/B2: 3.12528	Sterimol/B3: 3.23769
Sterimol/B4: 6.5921	Sterimol/L: 17.1664

Surface and Volume Properties
Accessible surface: 540.352	Positive charged surface: 367.248	Negative charged surface: 173.105	Volume: 273.375
Hydrophobic surface: 435.989	Hydrophilic surface: 104.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.