MMsINC Database Search


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MMsINC code: MMs03106842

Type: Neutral
Formula: C₂₅H₃₁N₃O₄

SMILES:

O=C1N(CN(C1)C(=O)CN(C(=O)COCc1ccccc1)CCCC)c1cc(ccc1)C

InChI:

InChI=1/C25H31N3O4/c1-3-4-13-26(25(31)18-32-17-21-10-6-5-7-11-21)15-23(29)27-16-24(30)28(19-27)22-12-8-9-20(2)14-22/h5-12,14H,3-4,13,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.859 kcal/mol

Physical Properties
Molecular Weight: 437.54 g/mol	logS: -4.89714	SlogP: 3.23962	Reactive groups: 0

Topological Properties
Globularity: 0.0508953	Sterimol/B1: 2.32751	Sterimol/B2: 3.90638	Sterimol/B3: 4.34043
Sterimol/B4: 12.6543	Sterimol/L: 21.4736

Surface and Volume Properties
Accessible surface: 798.579	Positive charged surface: 514.436	Negative charged surface: 284.144	Volume: 438.5
Hydrophobic surface: 655.565	Hydrophilic surface: 143.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.