MMsINC Database Search


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MMsINC code: MMs03034315

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O=C/1N(CC(C)C)C(C)=C(C(OC)=O)\C\1=C/c1cc(n(c1C)-c1ccccc1C)C

InChI:

InChI=1/C25H30N2O3/c1-15(2)14-26-19(6)23(25(29)30-7)21(24(26)28)13-20-12-17(4)27(18(20)5)22-11-9-8-10-16(22)3/h8-13,15H,14H2,1-7H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.975 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -4.76485	SlogP: 4.73116	Reactive groups: 0

Topological Properties
Globularity: 0.0888602	Sterimol/B1: 2.18108	Sterimol/B2: 5.27175	Sterimol/B3: 5.35218
Sterimol/B4: 5.95463	Sterimol/L: 18.6221

Surface and Volume Properties
Accessible surface: 663.715	Positive charged surface: 430.264	Negative charged surface: 233.45	Volume: 415
Hydrophobic surface: 568.592	Hydrophilic surface: 95.123

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.