MMsINC Database Search


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MMsINC code: MMs02150841

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C1NCCCCC1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H20N2O2/c21-17(20-16-10-3-4-11-19-18(16)22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-2,5-9,16H,3-4,10-12H2,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.441 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.39708	SlogP: 2.16717	Reactive groups: 0

Topological Properties
Globularity: 0.0892246	Sterimol/B1: 2.50044	Sterimol/B2: 3.43831	Sterimol/B3: 4.47687
Sterimol/B4: 7.22517	Sterimol/L: 14.0071

Surface and Volume Properties
Accessible surface: 529.064	Positive charged surface: 328.109	Negative charged surface: 193.236	Volume: 292.25
Hydrophobic surface: 441.15	Hydrophilic surface: 87.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.