MMsINC Database Search


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MMsINC code: MMs00996805

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O=C1N(N(C(=O)C1(Nc1ccc(cc1)C)CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H27N3O2/c1-3-4-19-26(27-21-17-15-20(2)16-18-21)24(30)28(22-11-7-5-8-12-22)29(25(26)31)23-13-9-6-10-14-23/h5-18,27H,3-4,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.295 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -7.25632	SlogP: 5.33092	Reactive groups: 0

Topological Properties
Globularity: 0.309154	Sterimol/B1: 4.01212	Sterimol/B2: 5.08252	Sterimol/B3: 5.49164
Sterimol/B4: 8.60623	Sterimol/L: 15.3616

Surface and Volume Properties
Accessible surface: 676.94	Positive charged surface: 408.615	Negative charged surface: 268.325	Volume: 413.375
Hydrophobic surface: 602.09	Hydrophilic surface: 74.85

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.