MMsINC Database Search


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MMsINC code: MMs01216494

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NC1CCCCC1

InChI:

InChI=1/C18H26N2O3/c1-3-12-23-18(19-15-9-5-4-6-10-15)20-17(21)14-8-7-11-16(13-14)22-2/h7-8,11,13,15H,3-6,9-10,12H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0918 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -4.14041	SlogP: 3.5403	Reactive groups: 0

Topological Properties
Globularity: 0.0886635	Sterimol/B1: 2.05562	Sterimol/B2: 4.00815	Sterimol/B3: 4.08844
Sterimol/B4: 10.7693	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 628.539	Positive charged surface: 463.675	Negative charged surface: 164.864	Volume: 327.875
Hydrophobic surface: 552.096	Hydrophilic surface: 76.443

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.