MMsINC Database Search


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MMsINC code: MMs01205320

Type: Neutral
Formula: C₂₆H₃₄N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1n(c2c(CCCC2)c1C)Cc1cc(ccc1)C)CC

InChI:

InChI=1/C26H34N2O3/c1-4-31-26(30)21-12-14-27(15-13-21)25(29)24-19(3)22-10-5-6-11-23(22)28(24)17-20-9-7-8-18(2)16-20/h7-9,16,21H,4-6,10-15,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2761 kcal/mol

Physical Properties
Molecular Weight: 422.569 g/mol	logS: -4.45051	SlogP: 4.71368	Reactive groups: 0

Topological Properties
Globularity: 0.242116	Sterimol/B1: 2.17396	Sterimol/B2: 4.40942	Sterimol/B3: 7.38223
Sterimol/B4: 8.70367	Sterimol/L: 16.0208

Surface and Volume Properties
Accessible surface: 721.165	Positive charged surface: 520.007	Negative charged surface: 201.158	Volume: 434.75
Hydrophobic surface: 645.166	Hydrophilic surface: 75.999

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.