MMsINC Database Search


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MMsINC code: MMs02562226

Type: Neutral
Formula: C₂₈H₂₆N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1N(Cc1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C28H26N2O4/c1-3-34-28(32)24-17-29-25-15-14-22(27(31)33-2)16-23(25)26(24)30(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,3,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.423 kcal/mol

Physical Properties
Molecular Weight: 454.526 g/mol	logS: -6.5273	SlogP: 5.9377	Reactive groups: 0

Topological Properties
Globularity: 0.299552	Sterimol/B1: 4.95473	Sterimol/B2: 5.99572	Sterimol/B3: 6.58616
Sterimol/B4: 6.86787	Sterimol/L: 18.0645

Surface and Volume Properties
Accessible surface: 723.974	Positive charged surface: 494.282	Negative charged surface: 229.691	Volume: 445
Hydrophobic surface: 636.45	Hydrophilic surface: 87.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.