MMsINC Database Search


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MMsINC code: MMs02904309

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)NCCCC

InChI:

InChI=1/C13H20N2O/c1-2-3-10-14-13(16)15-11-9-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.87944 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.4779	SlogP: 2.32837	Reactive groups: 1

Topological Properties
Globularity: 0.0350309	Sterimol/B1: 2.96971	Sterimol/B2: 3.42565	Sterimol/B3: 3.61755
Sterimol/B4: 3.62165	Sterimol/L: 18.4031

Surface and Volume Properties
Accessible surface: 506.62	Positive charged surface: 355.884	Negative charged surface: 150.736	Volume: 238.75
Hydrophobic surface: 411.055	Hydrophilic surface: 95.565

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.