MMsINC Database Search


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MMsINC code: MMs03238470

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O(CC=C)c1ccc(N\C(=N\Cc2ccccc2)\Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C25H27N3O2/c1-3-18-30-24-16-12-22(13-17-24)28-25(26-19-20-8-6-5-7-9-20)27-21-10-14-23(15-11-21)29-4-2/h3,5-17H,1,4,18-19H2,2H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.609 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -6.03892	SlogP: 5.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0872373	Sterimol/B1: 2.5233	Sterimol/B2: 4.13643	Sterimol/B3: 4.7034
Sterimol/B4: 11.2352	Sterimol/L: 19.7622

Surface and Volume Properties
Accessible surface: 746.897	Positive charged surface: 462.711	Negative charged surface: 284.186	Volume: 413.375
Hydrophobic surface: 624.396	Hydrophilic surface: 122.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.