MMsINC Database Search


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MMsINC code: MMs03883102

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OCCC1N(CCCC1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H22N2O2/c21-13-11-15-8-3-4-12-20(15)18(22)19-17-10-5-7-14-6-1-2-9-16(14)17/h1-2,5-7,9-10,15,21H,3-4,8,11-13H2,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.813 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.95346	SlogP: 3.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0377569	Sterimol/B1: 2.6738	Sterimol/B2: 3.57535	Sterimol/B3: 4.20986
Sterimol/B4: 6.24943	Sterimol/L: 14.5641

Surface and Volume Properties
Accessible surface: 544.297	Positive charged surface: 363.417	Negative charged surface: 170.522	Volume: 296.125
Hydrophobic surface: 472.606	Hydrophilic surface: 71.691

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.