MMsINC Database Search


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MMsINC code: MMs01786203

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)CCCC

InChI:

InChI=1/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4409 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.12195	SlogP: 3.01677	Reactive groups: 0

Topological Properties
Globularity: 0.040476	Sterimol/B1: 2.34176	Sterimol/B2: 4.09778	Sterimol/B3: 4.12083
Sterimol/B4: 5.25546	Sterimol/L: 17.5812

Surface and Volume Properties
Accessible surface: 530.331	Positive charged surface: 359.56	Negative charged surface: 164.983	Volume: 258
Hydrophobic surface: 411.061	Hydrophilic surface: 119.27

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.