MMsINC Database Search


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MMsINC code: MMs01836424

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C(C)(C)C)CCOC)cccc2

InChI:

InChI=1/C18H24N2O3/c1-18(2,3)17(22)20(9-10-23-4)12-14-11-13-7-5-6-8-15(13)19-16(14)21/h5-8,11H,9-10,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.195 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.04667	SlogP: 2.5432	Reactive groups: 0

Topological Properties
Globularity: 0.121803	Sterimol/B1: 2.2772	Sterimol/B2: 3.58336	Sterimol/B3: 4.0608
Sterimol/B4: 8.93746	Sterimol/L: 14.5289

Surface and Volume Properties
Accessible surface: 560.668	Positive charged surface: 389.18	Negative charged surface: 171.488	Volume: 315
Hydrophobic surface: 439.035	Hydrophilic surface: 121.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.