MMsINC Database Search


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MMsINC code: MMs01860291

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CC)CCCC)cccc2C

InChI:

InChI=1/C18H24N2O2/c1-4-6-10-20(16(21)5-2)12-15-11-14-9-7-8-13(3)17(14)19-18(15)22/h7-9,11H,4-6,10,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5003 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.70516	SlogP: 3.36922	Reactive groups: 0

Topological Properties
Globularity: 0.0745858	Sterimol/B1: 2.2369	Sterimol/B2: 3.4966	Sterimol/B3: 3.688
Sterimol/B4: 7.86106	Sterimol/L: 15.7893

Surface and Volume Properties
Accessible surface: 568.328	Positive charged surface: 385.215	Negative charged surface: 183.112	Volume: 312.75
Hydrophobic surface: 450.668	Hydrophilic surface: 117.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.