MMsINC Database Search


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MMsINC code: MMs03159707

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(C)C)CC(CC(=O)NCC=C)C

InChI:

InChI=1/C18H26N2O2/c1-5-10-19-17(21)11-14(4)12-18(22)20-16-8-6-15(7-9-16)13(2)3/h5-9,13-14H,1,10-12H2,2-4H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7433 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.24096	SlogP: 3.467	Reactive groups: 0

Topological Properties
Globularity: 0.0323433	Sterimol/B1: 2.49941	Sterimol/B2: 3.33737	Sterimol/B3: 4.39846
Sterimol/B4: 4.82486	Sterimol/L: 21.4629

Surface and Volume Properties
Accessible surface: 626.335	Positive charged surface: 423.917	Negative charged surface: 202.417	Volume: 320
Hydrophobic surface: 434.765	Hydrophilic surface: 191.57

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.