MMsINC Database Search


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MMsINC code: MMs01212960

Type: Neutral
Formula: C₂₅H₃₄N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1n(Cc2ccccc2C)c(C)c(CC)c1C)CC

InChI:

InChI=1/C25H34N2O3/c1-6-22-18(4)23(27(19(22)5)16-21-11-9-8-10-17(21)3)24(28)26-14-12-20(13-15-26)25(29)30-7-2/h8-11,20H,6-7,12-16H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9912 kcal/mol

Physical Properties
Molecular Weight: 410.558 g/mol	logS: -4.35078	SlogP: 4.70573	Reactive groups: 0

Topological Properties
Globularity: 0.202134	Sterimol/B1: 2.99286	Sterimol/B2: 4.31785	Sterimol/B3: 5.24208
Sterimol/B4: 9.1907	Sterimol/L: 17.3618

Surface and Volume Properties
Accessible surface: 692.379	Positive charged surface: 479.78	Negative charged surface: 212.599	Volume: 425.5
Hydrophobic surface: 592.016	Hydrophilic surface: 100.363

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.