MMsINC Database Search


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MMsINC code: MMs01953941

Type: Neutral
Formula: C₂₇H₂₅NO₃

SMILES:

O(C/C(/N(CC)CC)=C/c1c2c(ccc1)C(=O)c1c(cccc1)C2=O)c1ccccc1

InChI:

InChI=1/C27H25NO3/c1-3-28(4-2)20(18-31-21-12-6-5-7-13-21)17-19-11-10-16-24-25(19)27(30)23-15-9-8-14-22(23)26(24)29/h5-17H,3-4,18H2,1-2H3/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.993 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -6.82696	SlogP: 5.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0906544	Sterimol/B1: 2.12431	Sterimol/B2: 4.37501	Sterimol/B3: 6.30753
Sterimol/B4: 6.85879	Sterimol/L: 18.6031

Surface and Volume Properties
Accessible surface: 672.084	Positive charged surface: 395.926	Negative charged surface: 276.158	Volume: 409.375
Hydrophobic surface: 559.747	Hydrophilic surface: 112.337

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: 1

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Ions/Tautomers related molecules: no related molecules available.