MMsINC Database Search


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MMsINC code: MMs03429255

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C=1C(CC)=C(NC(=O)C=1N(C)C)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C18H24N2O2/c1-7-15-13(4)19-18(21)16(20(5)6)17(15)22-14-9-11(2)8-12(3)10-14/h8-10H,7H2,1-6H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.009 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.25869	SlogP: 3.26924	Reactive groups: 0

Topological Properties
Globularity: 0.34244	Sterimol/B1: 2.01491	Sterimol/B2: 2.56774	Sterimol/B3: 7.46029
Sterimol/B4: 7.98784	Sterimol/L: 12.8056

Surface and Volume Properties
Accessible surface: 558.605	Positive charged surface: 402.472	Negative charged surface: 156.133	Volume: 312.875
Hydrophobic surface: 477.962	Hydrophilic surface: 80.643

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.