MMsINC Database Search


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MMsINC code: MMs03719393

Type: Neutral
Formula: C₂₄H₂₈N₂O₃

SMILES:

O=C/1N(CC)C(C)=C(C(OC)=O)\C\1=C/c1cc(n(c1C)-c1cc(ccc1C)C)C

InChI:

InChI=1/C24H28N2O3/c1-8-25-18(6)22(24(28)29-7)20(23(25)27)13-19-12-16(4)26(17(19)5)21-11-14(2)9-10-15(21)3/h9-13H,8H2,1-7H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.149 kcal/mol

Physical Properties
Molecular Weight: 392.499 g/mol	logS: -4.83523	SlogP: 4.40348	Reactive groups: 0

Topological Properties
Globularity: 0.081707	Sterimol/B1: 2.47405	Sterimol/B2: 3.11624	Sterimol/B3: 5.60006
Sterimol/B4: 10.0437	Sterimol/L: 17.2583

Surface and Volume Properties
Accessible surface: 689.16	Positive charged surface: 474.514	Negative charged surface: 214.645	Volume: 403
Hydrophobic surface: 616.289	Hydrophilic surface: 72.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.