MMsINC Database Search


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MMsINC code: MMs00983972

Type: Neutral
Formula: C₂₅H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)Cn1c(cc(C(OCC)=O)c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H28N2O4/c1-6-31-25(29)20-14-22(19-10-7-16(2)8-11-19)27(18(20)4)15-24(28)26-21-13-17(3)9-12-23(21)30-5/h7-14H,6,15H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.502 kcal/mol

Physical Properties
Molecular Weight: 420.509 g/mol	logS: -6.13427	SlogP: 5.17076	Reactive groups: 0

Topological Properties
Globularity: 0.103185	Sterimol/B1: 3.57241	Sterimol/B2: 4.82643	Sterimol/B3: 5.65003
Sterimol/B4: 9.92602	Sterimol/L: 18.6088

Surface and Volume Properties
Accessible surface: 755.133	Positive charged surface: 507.047	Negative charged surface: 248.087	Volume: 421.625
Hydrophobic surface: 661.858	Hydrophilic surface: 93.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.