MMsINC Database Search


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MMsINC code: MMs02961215

Type: Neutral
Formula: C₂₆H₃₀N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)NCCc2ccc(cc2)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C26H30N2O3/c1-4-31-26(30)23-18-24(22-8-6-5-7-9-22)28(20(23)3)17-15-25(29)27-16-14-21-12-10-19(2)11-13-21/h5-13,18H,4,14-17H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7744 kcal/mol

Physical Properties
Molecular Weight: 418.537 g/mol	logS: -5.4974	SlogP: 4.96401	Reactive groups: 0

Topological Properties
Globularity: 0.0243926	Sterimol/B1: 2.4504	Sterimol/B2: 3.47818	Sterimol/B3: 4.74635
Sterimol/B4: 8.77449	Sterimol/L: 23.6991

Surface and Volume Properties
Accessible surface: 784.505	Positive charged surface: 493.467	Negative charged surface: 291.038	Volume: 430.125
Hydrophobic surface: 673.403	Hydrophilic surface: 111.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.