MMsINC Database Search


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MMsINC code: MMs03429117

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1NC=O

InChI:

InChI=1/C18H22N2O2/c1-5-15-13(4)20-18(22)17(19-10-21)16(15)9-14-7-11(2)6-12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.933 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.44987	SlogP: 2.65981	Reactive groups: 0

Topological Properties
Globularity: 0.186109	Sterimol/B1: 2.33007	Sterimol/B2: 3.41337	Sterimol/B3: 5.51621
Sterimol/B4: 7.88783	Sterimol/L: 12.7793

Surface and Volume Properties
Accessible surface: 527.34	Positive charged surface: 333.422	Negative charged surface: 193.918	Volume: 302.5
Hydrophobic surface: 393.441	Hydrophilic surface: 133.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.